 
#=============================================================================
 data_global
#============================================================================
 
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_type           'X-ray' 
_diffrn_source_target            Cu 
_computing_structure_refinement      FULLPROF 
_publ_contact_author_name            'S. N. Achary'  
_publ_contact_author_address            # Address of author for correspondence
; Chemistry Division
Bhabha Atomic Research Centre 
Mumbai, 400085, INDIA
;
_publ_contact_author_email           sachary@barc.gov.in

 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min               10.0000
_pd_proc_2theta_range_max               80.0000
_pd_proc_2theta_range_inc              0.020000
_pd_proc_wavelength                    1.54178
 
#=============================================================================
data_BiPO4-II_298K_P21/n_Mona
#=============================================================================
_chemical_name_common             BiPO4-MONAZITE_Type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 1 21/n 1'
_symmetry_space_group_name_Hall      '-P 2yn'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x+1/2,y+1/2,-z+1/2'
'-x,-y,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       6.75516(14)
_cell_length_b                       6.94171(15)
_cell_length_c                       6.47720(16)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     103.691(2)
_cell_angle_gamma                    90.00000
_cell_volume                         295.101(12)
_cell_formula_units_Z                4
_cell_measurement_temperature        298
 
_pd_proc_ls_prof_R_factor               13.6334
_pd_proc_ls_prof_wR_factor              18.9218
_pd_proc_ls_prof_wR_expected            15.4122
 
 
_pd_proc_ls_prof_chi2                 1.5073

 
_refine_ls_R_I_factor                 7.2831
_refine_ls_number_reflns                   375
_refine_ls_number_parameters                24
 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.28537(17) 0.14445(17) 0.08672(19) 0.00000     1.00000    Uiso Bi+3
 P1   0.2978(6)   0.1591(6)   0.6108(6)   0.00000     1.00000    Uiso Si+4
 O1   0.2478(18)  0.0000(13)  0.4405(16)  0.00000     1.00000    Uiso O-2 
 O2   0.3788(15)  0.3424(12)  0.5197(19)  0.00000     1.00000    Uiso O-2 
 O3   0.4564(13)  0.1200(18)  0.8176(11)  0.00000     1.00000    Uiso O-2 
 O4   0.1172(14)  0.1983(17)  0.701(2)    0.00000     1.00000    Uiso O-2 
 

#=============================================================================
data_BiPO4-II_373K_P21/n_Mona
#=============================================================================


_chemical_name_common             BiPO4-MONAZITE_Type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4) 
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 1 21/n 1'
_symmetry_space_group_name_Hall      '-P 2yn'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x+1/2,y+1/2,-z+1/2'
'-x,-y,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       6.76334(14)
_cell_length_b                       6.94789(15)
_cell_length_c                       6.48209(16)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     103.677(2)
_cell_angle_gamma                    90.00000
_cell_volume                         295.963(11)
_cell_formula_units_Z                4
_cell_measurement_temperature        373
 
_pd_proc_ls_prof_R_factor               13.9991
_pd_proc_ls_prof_wR_factor              19.0252
_pd_proc_ls_prof_wR_expected            15.5093
 
 
_pd_proc_ls_prof_chi2                 1.5048

 
_refine_ls_R_I_factor                 7.0278
_refine_ls_number_reflns                   377
_refine_ls_number_parameters                24
 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.28561(17) 0.14523(17) 0.08674(19) 0.00000     1.00000    Uiso Bi+3
 P1   0.2990(6)   0.1539(6)   0.6120(6)   0.00000     1.00000    Uiso Si+4
 O1   0.2501(18) -0.0025(13)  0.4399(16)  0.00000     1.00000    Uiso O-2 
 O2   0.3830(16)  0.3398(12)  0.5304(19)  0.00000     1.00000    Uiso O-2 
 O3   0.4595(13)  0.1158(18)  0.8161(11)  0.00000     1.00000    Uiso O-2 
 O4   0.1144(14)  0.1992(17)  0.692(2)    0.00000     1.00000    Uiso O-2 
 

#=============================================================================
data_BiPO4-II_473K_P21/n_Mona
#=============================================================================
 

_chemical_name_common             BiPO4-MONAZITE_Type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4) 
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 1 21/n 1'
_symmetry_space_group_name_Hall      '-P 2yn'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x+1/2,y+1/2,-z+1/2'
'-x,-y,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       6.77465(14)
_cell_length_b                       6.95703(15)
_cell_length_c                       6.48841(16)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     103.654(2)
_cell_angle_gamma                    90.00000
_cell_volume                         297.165(12)
_cell_formula_units_Z                4
_cell_measurement_temperature        473

 
_pd_proc_ls_prof_R_factor               13.6226
_pd_proc_ls_prof_wR_factor              19.0464
_pd_proc_ls_prof_wR_expected            15.6224
 
_pd_proc_ls_prof_chi2                 1.4864

_refine_ls_R_I_factor                 7.1695
_refine_ls_number_reflns                   378
_refine_ls_number_parameters                24
 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.28583(17) 0.14590(17) 0.08680(19) 0.00000     1.00000    Uiso Bi+3
 P1   0.2988(6)   0.1572(6)   0.6079(6)   0.00000     1.00000    Uiso Si+4
 O1   0.2542(18) -0.0032(13)  0.4404(16)  0.00000     1.00000    Uiso O-2 
 O2   0.3835(16)  0.3436(12)  0.5290(19)  0.00000     1.00000    Uiso O-2 
 O3   0.4528(14)  0.1177(18)  0.8169(11)  0.00000     1.00000    Uiso O-2 
 O4   0.1124(13)  0.1976(17)  0.687(2)    0.00000     1.00000    Uiso O-2 
 
 

#============================================================================= 
data_BiPO4-II_573K_P21/n_Mona
#=============================================================================
 
_chemical_name_common             BiPO4-MONAZITE_Type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 1 21/n 1'
_symmetry_space_group_name_Hall      '-P 2yn'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x+1/2,y+1/2,-z+1/2'
'-x,-y,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       6.78663(15)
_cell_length_b                       6.96673(16)
_cell_length_c                       6.49521(17)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     103.647(2)
_cell_angle_gamma                    90.00000
_cell_volume                         298.428(12)
_cell_formula_units_Z                4
_cell_measurement_temperature        573
 
_pd_proc_ls_prof_R_factor               13.8801
_pd_proc_ls_prof_wR_factor              18.9931
_pd_proc_ls_prof_wR_expected            15.6297
 

_pd_proc_ls_prof_chi2                 1.4767
 
_refine_ls_R_I_factor                 7.2931
_refine_ls_number_reflns                   379
_refine_ls_number_parameters                24

#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.28644(18) 0.14641(19) 0.0874(2)   0.00000     1.00000    Uiso Bi+3
 P1   0.2973(6)   0.1566(6)   0.6112(6)   0.00000     1.00000    Uiso Si+4
 O1   0.2568(18)  0.0002(14)  0.4395(16)  0.00000     1.00000    Uiso O-2 
 O2   0.3867(16)  0.3389(12)  0.5306(19)  0.00000     1.00000    Uiso O-2 
 O3   0.4569(13)  0.1237(19)  0.8162(11)  0.00000     1.00000    Uiso O-2 
 O4   0.1126(14)  0.1954(17)  0.692(2)    0.00000     1.00000    Uiso O-2 
 

#=============================================================================
data_BiPO4-II_673K_P21/n_Mona
#=============================================================================
 
_chemical_name_common             BiPO4-MONAZITE_Type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)

 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 1 21/n 1'
_symmetry_space_group_name_Hall      '-P 2yn'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x+1/2,y+1/2,-z+1/2'
'-x,-y,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       6.79927(15)
_cell_length_b                       6.97769(16)
_cell_length_c                       6.50240(18)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     103.637(2)
_cell_angle_gamma                    90.00000
_cell_volume                         299.798(13)
_cell_formula_units_Z                4
_cell_measurement_temperature        673
 
_pd_proc_ls_prof_R_factor               13.7869
_pd_proc_ls_prof_wR_factor              18.7164
_pd_proc_ls_prof_wR_expected            15.6674
 
 
_pd_proc_ls_prof_chi2                 1.4271
 
_refine_ls_R_I_factor                 7.6880
_refine_ls_number_reflns                   380
_refine_ls_number_parameters                24
 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.28719(18) 0.14781(18) 0.0881(2)   0.00000     1.00000    Uiso Bi+3
 P1   0.2972(6)   0.1569(6)   0.6114(6)   0.00000     1.00000    Uiso Si+4
 O1   0.2611(17) -0.0009(14)  0.4417(16)  0.00000     1.00000    Uiso O-2 
 O2   0.3838(16)  0.3388(12)  0.5278(20)  0.00000     1.00000    Uiso O-2 
 O3   0.4540(14)  0.1203(18)  0.8166(11)  0.00000     1.00000    Uiso O-2 
 O4   0.1075(13)  0.1993(17)  0.681(2)    0.00000     1.00000    Uiso O-2 
 
#=============================================================================
data_BiPO4-II_773K_P21/n_Mona
#=============================================================================
 
_chemical_name_common             BiPO4-MONAZITE_Type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)

 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 1 21/n 1'
_symmetry_space_group_name_Hall      '-P 2yn'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x+1/2,y+1/2,-z+1/2'
'-x,-y,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       6.81200(15)
_cell_length_b                       6.98845(16)
_cell_length_c                       6.50951(18)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     103.629(2)
_cell_angle_gamma                    90.00000
_cell_volume                         301.161(13)
_cell_formula_units_Z                4
_cell_measurement_temperature        773
 
_pd_proc_ls_prof_R_factor               13.8826
_pd_proc_ls_prof_wR_factor              18.8531
_pd_proc_ls_prof_wR_expected            15.6810
 
 
_pd_proc_ls_prof_chi2                 1.4455
 
_refine_ls_R_I_factor                 7.8335
_refine_ls_number_reflns                   382
_refine_ls_number_parameters                24
 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.28797(18) 0.14924(19) 0.0880(2)   0.00000     1.00000    Uiso Bi+3
 P1   0.2986(6)   0.1553(6)   0.6125(6)   0.00000     1.00000    Uiso Si+4
 O1   0.2507(18)  0.0025(14)  0.4382(16)  0.00000     1.00000    Uiso O-2 
 O2   0.3813(16)  0.3382(13)  0.527(2)    0.00000     1.00000    Uiso O-2 
 O3   0.4583(14)  0.1173(18)  0.8152(12)  0.00000     1.00000    Uiso O-2 
 O4   0.1057(12)  0.1895(18)  0.679(2)    0.00000     1.00000    Uiso O-2 
 
#=============================================================================
data_BiPO4-II_873K_P21/n_Mona
#=============================================================================
 
_chemical_name_common             BiPO4-MONAZITE_Type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 1 21/n 1'
_symmetry_space_group_name_Hall      '-P 2yn'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x+1/2,y+1/2,-z+1/2'
'-x,-y,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       6.82522(16)
_cell_length_b                       6.99945(17)
_cell_length_c                       6.51717(18)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     103.621(2)
_cell_angle_gamma                    90.00000
_cell_volume                         302.587(13)
_cell_formula_units_Z                4
_cell_measurement_temperature        873
 
_pd_proc_ls_prof_R_factor               14.0204
_pd_proc_ls_prof_wR_factor              19.1353
_pd_proc_ls_prof_wR_expected            15.7007
 
 
_pd_proc_ls_prof_chi2                 1.4854
 
_refine_ls_R_I_factor                 7.7390
_refine_ls_number_reflns                   383
_refine_ls_number_parameters                24
 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.28837(19) 0.14961(20) 0.0888(2)   0.00000     1.00000    Uiso Bi+3
 P1   0.2997(6)   0.1533(6)   0.6095(6)   0.00000     1.00000    Uiso Si+4
 O1   0.2553(19) -0.0065(15)  0.4428(18)  0.00000     1.00000    Uiso O-2 
 O2   0.3807(17)  0.3388(13)  0.527(2)    0.00000     1.00000    Uiso O-2 
 O3   0.4542(15)  0.1226(19)  0.8177(12)  0.00000     1.00000    Uiso O-2 
 O4   0.1101(13)  0.1969(18)  0.678(2)    0.00000     1.00000    Uiso O-2 
 
 
#=============================================================================
data_BiPO4-II_973K_P21/n_Mona
#=============================================================================
 
_chemical_name_common             BiPO4-MONAZITE_Type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)

 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 1 21/n 1'
_symmetry_space_group_name_Hall      '-P 2yn'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x+1/2,y+1/2,-z+1/2'
'-x,-y,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       6.84959
_cell_length_b                       7.02510
_cell_length_c                       6.53682
_cell_angle_alpha                    90.00000
_cell_angle_beta                     103.62334
_cell_angle_gamma                    90.00000
_cell_volume                         305.69598
_cell_formula_units_Z                4
_cell_measurement_temperature        973
 
_pd_proc_ls_prof_R_factor               20.2773
_pd_proc_ls_prof_wR_factor              25.7573
_pd_proc_ls_prof_wR_expected            15.7150
 
 
_pd_proc_ls_prof_chi2                 2.6864
 
_refine_ls_R_I_factor                15.4845
_refine_ls_number_reflns                   396
_refine_ls_number_parameters                19
 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.28837     0.14961     0.08882     0.00000     1.00000    Uiso Bi+3
 P1   0.29969     0.15330     0.60948     0.00000     1.00000    Uiso Si+4
 O1   0.25531    -0.00652     0.44282     0.00000     1.00000    Uiso O-2 
 O2   0.38073     0.33880     0.52733     0.00000     1.00000    Uiso O-2 
 O3   0.45426     0.12261     0.81767     0.00000     1.00000    Uiso O-2 
 O4   0.11005     0.19694     0.67755     0.00000     1.00000    Uiso O-2 
 
#=============================================================================
data_BiPO4-II_973K_P21/m_SbPO4_Type
#=============================================================================

_chemical_name_common             BiPO4-SbPO4_Type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)

_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 21/m'
_symmetry_space_group_name_Hall      '-P 2yb'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y+1/2,-z'
'-x,-y,-z'
'x,-y+1/2,z'
 
_cell_length_a                       4.89912(14)
_cell_length_b                       7.1173(2)
_cell_length_c                       4.74405(13)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     95.514(2)
_cell_angle_gamma                    90.00000
_cell_volume                         164.653(8)
_cell_formula_units_Z                2
_cell_measurement_temperature        973
 
_pd_proc_ls_prof_R_factor               20.2773
_pd_proc_ls_prof_wR_factor              25.7573
_pd_proc_ls_prof_wR_expected            15.7150
 
 
_pd_proc_ls_prof_chi2                 2.6864

 
_refine_ls_R_I_factor                20.8754
_refine_ls_number_reflns                   234
_refine_ls_number_parameters                19
 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.1477(6)   0.25000     0.1638(6)   0.00000     1.00000    Uiso Bi+3
 P1   0.3680(10)  0.75000     0.3139(9)   0.00000     1.00000    Uiso Si+4
 O1   0.6687(11)  0.75000     0.2400(16)  0.00000     1.00000    Uiso O-2 
 O2   0.6154(15)  0.25000     0.3602(10)  0.00000     1.00000    Uiso O-2 
 O3   0.229(3)    0.5786(8)   0.182(4)    0.00000     1.00000    Uiso O-2 
 

#=============================================================================
data_BiPO4-II_1073K_P21/m_SbPO4_Type
#=============================================================================

_chemical_name_common             BiPO4-SbPO4_Type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)

_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 21/m'
_symmetry_space_group_name_Hall      '-P 2yb'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y+1/2,-z'
'-x,-y,-z'
'x,-y+1/2,z'
 
_cell_length_a                       4.90036(15)
_cell_length_b                       7.1257(2)
_cell_length_c                       4.75232(15)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     95.358(3)
_cell_angle_gamma                    90.00000
_cell_volume                         165.219(9)
_cell_formula_units_Z                2
_cell_measurement_temperature       1073
 
_pd_proc_ls_prof_R_factor               22.3140
_pd_proc_ls_prof_wR_factor              27.0519
_pd_proc_ls_prof_wR_expected            15.8104
 
 
_pd_proc_ls_prof_chi2                 2.9276

 
_refine_ls_R_I_factor                19.9154
_refine_ls_number_reflns                   232
_refine_ls_number_parameters                17
 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.1499(6)   0.25000     0.1650(6)   0.00000     1.00000    Uiso Bi+3
 P1   0.3691(9)   0.75000     0.3094(10)  0.00000     1.00000    Uiso Si+4
 O1   0.6713(11)  0.75000     0.2370(16)  0.00000     1.00000    Uiso O-2 
 O2   0.6176(15)  0.25000     0.3640(10)  0.00000     1.00000    Uiso O-2 
 O3   0.208(3)    0.5825(9)   0.188(4)    0.00000     1.00000    Uiso O-2 
  
#=============================================================================
data_BiPO4-II_1173K_P21/m_SbPO4_Type
#=============================================================================

_chemical_name_common             BiPO4-SbPO4_Type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)

_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 21/m'
_symmetry_space_group_name_Hall      '-P 2yb'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y+1/2,-z'
'-x,-y,-z'
'x,-y+1/2,z'
 
_cell_length_a                       4.9022(2)
_cell_length_b                       7.1344(3)
_cell_length_c                       4.7621(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     95.171(5)
_cell_angle_gamma                    90.00000
_cell_volume                         165.876(14)
_cell_formula_units_Z                2
_cell_measurement_temperature       1173
 
_pd_proc_ls_prof_R_factor               28.1834
_pd_proc_ls_prof_wR_factor              34.7537
_pd_proc_ls_prof_wR_expected            16.6349
 
 
_pd_proc_ls_prof_chi2                 4.3648

 
_refine_ls_R_I_factor                30.7520
_refine_ls_number_reflns                   234
_refine_ls_number_parameters                16
 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.1463(9)   0.25000     0.1638(9)   0.02424     1.00000    Uiso Bi+3
 P1   0.3603(9)   0.75000     0.3117(10)  0.00369     1.00000    Uiso Si+4
 O1   0.6629(12)  0.75000     0.2369(17)  0.05505     1.00000    Uiso O-2 
 O2   0.6191(16)  0.25000     0.3612(10)  0.05505     1.00000    Uiso O-2 
 O3   0.193(5)    0.5811(10)  0.205(6)    0.05505     1.00000    Uiso O-2 
 

#=============================================================================
 
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