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

_pd_meas_number_of_points         3500
_pd_meas_2theta_range_min         10.01000
_pd_meas_2theta_range_max         79.99000
_pd_meas_2theta_range_inc         0.020000 
#=============================================================================
data_BiPO4-I_298K_Trigonal
#=============================================================================  
_chemical_name_common             BiPO4-I_(Trigonal_Type)
_chemical_formula_moiety          'BiPO4 0.67 H2O'
_chemical_formula_structural      'Bi(PO4) 0.67 H2O' 

# 1. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'P 31 2 1'
_symmetry_space_group_name_Hall      'P 31 2"'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z+1/3'
'-x+y,-x,z+2/3'
'y,x,-z'
'x-y,-y,-z+2/3'
'-x,-x+y,-z+1/3'
 
_cell_length_a                       6.98134(16)
_cell_length_b                       6.98134(16)
_cell_length_c                       6.4750(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         273.306(14)
_cell_formula_units_Z                3
_cell_measurement_temperature        298

 
_pd_proc_ls_prof_R_factor               17.8414
_pd_proc_ls_prof_wR_factor              24.2238
_pd_proc_ls_prof_wR_expected            18.1632
 
 
_pd_proc_ls_prof_chi2                 1.7787

 
_refine_ls_R_I_factor                11.9382
_refine_ls_number_reflns                   158
_refine_ls_number_parameters                12
 
#=============================================================================
 
# 2. 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   0.4700(3)   0.00000     0.83330     0.00000     1.00000    Uiso Bi+3
 P1   0.4391(5)   0.00000     0.33330     0.00000     1.00000    Uiso Si+4
 O1   0.370(5)    0.138(5)    0.460(4)    0.00000     0.50000    Uiso O-2 
 O2   0.645(3)    0.110(7)    0.182(4)    0.00000     0.50000    Uiso O-2 
 O3   0.06400     0.09000     0.39200     0.00000     0.16750    Uiso O-2 
 

#=============================================================================
data_BiPO4-I_373K_Trigonal
#=============================================================================
_chemical_name_common             BiPO4-I_(Trigonal_Type)
_chemical_formula_moiety          'BiPO4 0.67 H2O'
_chemical_formula_structural      'Bi(PO4) 0.67 H2O' 
 
# 1. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'P 31 2 1'
_symmetry_space_group_name_Hall      'P 31 2"'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z+1/3'
'-x+y,-x,z+2/3'
'y,x,-z'
'x-y,-y,-z+2/3'
'-x,-x+y,-z+1/3'
 
_cell_length_a                       6.97421(16)
_cell_length_b                       6.97421(16)
_cell_length_c                       6.4760(2)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         272.789(14)
_cell_formula_units_Z                3
_cell_measurement_temperature        373
 
_pd_proc_ls_prof_R_factor               17.2271
_pd_proc_ls_prof_wR_factor              23.8298
_pd_proc_ls_prof_wR_expected            18.0841
 
 
_pd_proc_ls_prof_chi2                 1.7364
 
_refine_ls_R_I_factor                11.5958
_refine_ls_number_reflns                   158
_refine_ls_number_parameters                12

#=============================================================================
 
# 2. 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   0.4811(4)   0.00000     0.83330     0.00000     1.00000    Uiso Bi+3
 P1   0.4419(5)   0.00000     0.33330     0.00000     1.00000    Uiso Si+4
 O1   0.390(5)    0.147(5)    0.467(4)    0.00000     0.50000    Uiso O-2 
 O2   0.655(3)    0.114(8)    0.190(4)    0.00000     0.50000    Uiso O-2 
 O3   0.06400     0.09000     0.39200     0.00000     0.16750    Uiso O-2 
 
#=============================================================================
data_BiPO4-I_473K_Trigonal
#=============================================================================
 
_chemical_name_common             BiPO4-I_(Trigonal_Type)
_chemical_formula_moiety          'BiPO4 0.67 H2O'
_chemical_formula_structural      'Bi(PO4) 0.67 H2O' 
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'P 31 2 1'
_symmetry_space_group_name_Hall      'P 31 2"'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z+1/3'
'-x+y,-x,z+2/3'
'y,x,-z'
'x-y,-y,-z+2/3'
'-x,-x+y,-z+1/3'
 
_cell_length_a                       6.97404(16)
_cell_length_b                       6.97404(16)
_cell_length_c                       6.4830(2)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         273.070(14)
_cell_formula_units_Z                3
_cell_measurement_temperature        473

 
_pd_proc_ls_prof_R_factor               16.8153
_pd_proc_ls_prof_wR_factor              23.5221
_pd_proc_ls_prof_wR_expected            18.1606
 
 
_pd_proc_ls_prof_chi2                 1.6776
 
 
_refine_ls_R_I_factor                10.9614
_refine_ls_number_reflns                   158
_refine_ls_number_parameters                12

 
#=============================================================================
 
# 2. 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   0.4859(4)   0.00000     0.83330     0.00000     1.00000    Uiso Bi+3
 P1   0.4439(5)   0.00000     0.33330     0.00000     1.00000    Uiso Si+4
 O1   0.405(6)    0.150(5)    0.476(5)    0.00000     0.50000    Uiso O-2 
 O2   0.663(4)    0.122(8)    0.198(5)    0.00000     0.50000    Uiso O-2 
 O3   0.06400     0.09000     0.39200     0.00000     0.16750    Uiso O-2 
 
#=============================================================================
data_BiPO4-I_573K_Trigonal
#=============================================================================

_chemical_name_common             BiPO4-I_(Trigonal_Type)
_chemical_formula_moiety          'BiPO4 0.67 H2O'
_chemical_formula_structural      'Bi(PO4) 0.67 H2O'  

 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'P 31 2 1'
_symmetry_space_group_name_Hall      'P 31 2"'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z+1/3'
'-x+y,-x,z+2/3'
'y,x,-z'
'x-y,-y,-z+2/3'
'-x,-x+y,-z+1/3'
 
_cell_length_a                       6.97831(16)
_cell_length_b                       6.97831(16)
_cell_length_c                       6.4892(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         273.666(15)
_cell_formula_units_Z                3
_cell_measurement_temperature        573

 
_pd_proc_ls_prof_R_factor               16.8732
_pd_proc_ls_prof_wR_factor              23.9086
_pd_proc_ls_prof_wR_expected            18.1866
 
 
_pd_proc_ls_prof_chi2                 1.7282
 
 
_refine_ls_R_I_factor                11.4065
_refine_ls_number_reflns                   158
_refine_ls_number_parameters                12

 
#=============================================================================
 
# 2. 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   0.4852(4)   0.00000     0.83330     0.00000     1.00000    Uiso Bi+3
 P1   0.4437(5)   0.00000     0.33330     0.00000     1.00000    Uiso Si+4
 O1   0.416(6)    0.155(6)    0.479(5)    0.00000     0.50000    Uiso O-2 
 O2   0.666(4)    0.116(9)    0.203(6)    0.00000     0.50000    Uiso O-2 
 O3   0.06400     0.09000     0.39200     0.00000     0.16750    Uiso O-2 
 
#============================================================================= 
data_BiPO4-I_673K_Trigonal
#=============================================================================
 _chemical_name_common            BiPO4-I_(Trigonal_Type)
_chemical_formula_moiety          'BiPO4 0.67 H2O'
_chemical_formula_structural      'Bi(PO4) 0.67 H2O' 


_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'P 31 2 1'
_symmetry_space_group_name_Hall      'P 31 2"'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z+1/3'
'-x+y,-x,z+2/3'
'y,x,-z'
'x-y,-y,-z+2/3'
'-x,-x+y,-z+1/3'
 
_cell_length_a                       6.98318(18)
_cell_length_b                       6.98318(18)
_cell_length_c                       6.4964(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         274.352(16)
_cell_formula_units_Z                3
_cell_measurement_temperature        673

 
_pd_proc_ls_prof_R_factor               17.0055
_pd_proc_ls_prof_wR_factor              23.8200
_pd_proc_ls_prof_wR_expected            18.1998
 
 
_pd_proc_ls_prof_chi2                 1.7130
 

_refine_ls_R_I_factor                11.7497
_refine_ls_number_reflns                   158
_refine_ls_number_parameters                12

 
#=============================================================================
 
# 2. 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   0.4857(5)   0.00000     0.83330     0.00000     1.00000    Uiso Bi+3
 P1   0.4435(5)   0.00000     0.33330     0.00000     1.00000    Uiso Si+4
 O1   0.411(6)    0.155(6)    0.475(5)    0.00000     0.50000    Uiso O-2 
 O2   0.666(4)    0.122(9)    0.203(6)    0.00000     0.50000    Uiso O-2 
 O3   0.06400     0.09000     0.39200     0.00000     0.16750    Uiso O-2 
 
 
#============================================================================= 
data_BiPO4-I_873K_P21/n_Monazite
#=============================================================================
 _chemical_name_common             BiPO4-II_(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                       6.8246(5)
_cell_length_b                       6.9961(5)
_cell_length_c                       6.5149(5)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     103.626(8)
_cell_angle_gamma                    90.00000
_cell_volume                         302.30(4)
_cell_formula_units_Z                4
_cell_measurement_temperature        873

 
_pd_proc_ls_prof_R_factor               16.0983
_pd_proc_ls_prof_wR_factor              22.4910
_pd_proc_ls_prof_wR_expected            18.7054
 
 
_pd_proc_ls_prof_chi2                 1.4457
 
_refine_ls_R_I_factor                 6.8793
_refine_ls_number_reflns                   396
_refine_ls_number_parameters                41
 
#=============================================================================
 
# 2. 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   0.2883(7)   0.1487(7)   0.0890(7)   0.00000     1.00000    Uiso Bi+3
 P1   0.2988(7)   0.1534(6)   0.6103(7)   0.00000     1.00000    Uiso Si+4
 O1   0.251(7)   -0.008(2)    0.443(2)    0.00000     1.00000    Uiso O-2 
 O2   0.382(2)    0.3398(15)  0.528(3)    0.00000     1.00000    Uiso O-2 
 O3   0.456(2)    0.124(4)    0.8198(15)  0.00000     1.00000    Uiso O-2 
 O4   0.112(3)    0.208(7)    0.683(3)    0.00000     1.00000    Uiso O-2 
 
 
#=============================================================================
data_BiPO4-I_873K_P21/m_SbPO4_type
#=============================================================================
 _chemical_name_common             BiPO4-III_(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                       4.8930(5)
_cell_length_b                       7.1088(8)
_cell_length_c                       4.7342(5)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     95.653(9)
_cell_angle_gamma                    90.00000
_cell_volume                         163.87(3)
_cell_formula_units_Z                2
_cell_measurement_temperature        873

 
_pd_proc_ls_prof_R_factor               16.0983
_pd_proc_ls_prof_wR_factor              22.4910
_pd_proc_ls_prof_wR_expected            18.7054
 
 
_pd_proc_ls_prof_chi2                 1.4457

 
_refine_ls_R_I_factor                 7.9509
_refine_ls_number_reflns                   245
_refine_ls_number_parameters                41

 
#=============================================================================
 
# 2. 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   0.1452(9)   0.25000     0.1668(9)   0.00000     1.00000    Uiso Bi+3
 P1   0.3739(9)   0.75000     0.3089(10)  0.00000     1.00000    Uiso Si+4
 O1   0.6739(12)  0.75000     0.2301(17)  0.00000     1.00000    Uiso O-2 
 O2   0.6181(16)  0.25000     0.3634(10)  0.00000     1.00000    Uiso O-2 
 O3   0.203(5)    0.5809(10)  0.202(6)    0.00000     1.00000    Uiso O-2 
 
 
#=============================================================================
data_BiPO4-I_973K_P21/n_Monazite
#=============================================================================

_chemical_name_common             BiPO4-III_(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                       6.84437
_cell_length_b                       7.00844
_cell_length_c                       6.52439
_cell_angle_alpha                    90.00000
_cell_angle_beta                     103.63751
_cell_angle_gamma                    90.00000
_cell_volume                         304.14056
_cell_formula_units_Z                4
_cell_measurement_temperature        973
 
_pd_proc_ls_prof_R_factor               18.8286
_pd_proc_ls_prof_wR_factor              25.1885
_pd_proc_ls_prof_wR_expected            18.7530
 

 
_pd_proc_ls_prof_chi2                 1.8041

 
_refine_ls_R_I_factor                28.5638
_refine_ls_number_reflns                   398
_refine_ls_number_parameters                17
 
#=============================================================================
 
# 2. 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     0.14924     0.08800     0.00000     1.00000    Uiso Bi+3
 P1   0.29857     0.15529     0.61247     0.00000     1.00000    Uiso Si+4
 O1   0.25067     0.00248     0.43820     0.00000     1.00000    Uiso O-2 
 O2   0.38131     0.33823     0.52687     0.00000     1.00000    Uiso O-2 
 O3   0.45828     0.11732     0.81516     0.00000     1.00000    Uiso O-2 
 O4   0.10572     0.18952     0.67881     0.00000     1.00000    Uiso O-2 
 

#=============================================================================
data_BiPO4-I_973K_P21/m_SbPO4_type
#=============================================================================

_chemical_name_common             BiPO4-III_(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                       4.89643(18)
_cell_length_b                       7.1154(3)
_cell_length_c                       4.74214(18)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     95.503(3)
_cell_angle_gamma                    90.00000
_cell_volume                         164.456(11)
_cell_formula_units_Z                2
_cell_measurement_temperature        973

 
_pd_proc_ls_prof_R_factor               18.8286
_pd_proc_ls_prof_wR_factor              25.1885
_pd_proc_ls_prof_wR_expected            18.7530
 
 
_pd_proc_ls_prof_chi2                 1.8041

 
_refine_ls_R_I_factor                 8.6335
_refine_ls_number_reflns                   233
_refine_ls_number_parameters                17
 
#=============================================================================
 
# 2. 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   0.1505(6)   0.25000     0.1650(6)   0.00000     1.00000    Uiso Bi+3
 P1   0.3705(9)   0.75000     0.3106(9)   0.00000     1.00000    Uiso Si+4
 O1   0.6738(11)  0.75000     0.2411(16)  0.00000     1.00000    Uiso O-2 
 O2   0.6114(15)  0.25000     0.3617(10)  0.00000     1.00000    Uiso O-2 
 O3   0.197(3)    0.5902(9)   0.179(3)    0.00000     1.00000    Uiso O-2 
 
 
#=============================================================================
data_BiPO4-I_1073K_P21/m_SbPO4_type 
#=============================================================================

_chemical_name_common             BiPO4-III_(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                       4.89850(14)
_cell_length_b                       7.1238(2)
_cell_length_c                       4.75095(14)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     95.341(3)
_cell_angle_gamma                    90.00000
_cell_volume                         165.068(8)
_cell_formula_units_Z                2
_cell_measurement_temperature        1073
 
_pd_proc_ls_prof_R_factor               19.1276
_pd_proc_ls_prof_wR_factor              25.9685
_pd_proc_ls_prof_wR_expected            19.5837
 
 
_pd_proc_ls_prof_chi2                 1.7583
 
_refine_ls_R_I_factor                 9.8333
_refine_ls_number_reflns                   232
_refine_ls_number_parameters                17
 
#=============================================================================
 
# 2. 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   0.1506(6)   0.25000     0.1659(6)   0.00000     1.00000    Uiso Bi+3
 P1   0.3686(9)   0.75000     0.3078(10)  0.00000     1.00000    Uiso Si+4
 O1   0.6706(11)  0.75000     0.2338(16)  0.00000     1.00000    Uiso O-2 
 O2   0.6191(15)  0.25000     0.3651(10)  0.00000     1.00000    Uiso O-2 
 O3   0.201(3)    0.5823(9)   0.194(4)    0.00000     1.00000    Uiso O-2 
 
 
#============================================================================= 
data_BiPO4-I_1173K_P21/m_SbPO4_type 
#=============================================================================

_chemical_name_common             BiPO4-III_(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                       4.89933(15)
_cell_length_b                       7.1325(2)
_cell_length_c                       4.76047(16)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     95.140(3)
_cell_angle_gamma                    90.00000
_cell_volume                         165.684(9)
_cell_formula_units_Z                2
_cell_measurement_temperature        1173

 
_pd_proc_ls_prof_R_factor               19.3215
_pd_proc_ls_prof_wR_factor              26.3878
_pd_proc_ls_prof_wR_expected            19.8913
 

_pd_proc_ls_prof_chi2                 1.7599
 
_refine_ls_R_I_factor                13.4387
_refine_ls_number_reflns                   231
_refine_ls_number_parameters                17
 
#=============================================================================
 
# 2. 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   0.1506(7)   0.25000     0.1638(7)   0.00000     1.00000    Uiso Bi+3
 P1   0.3678(9)   0.75000     0.3098(10)  0.00000     1.00000    Uiso Si+4
 O1   0.6706(11)  0.75000     0.2376(16)  0.00000     1.00000    Uiso O-2 
 O2   0.6220(15)  0.25000     0.3642(10)  0.00000     1.00000    Uiso O-2 
 O3   0.204(3)    0.5824(9)   0.193(4)    0.00000     1.00000    Uiso O-2 
 

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