# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_global
_chemical_name_mineral           Trogtalite
_database_code_amcsd             0011915
_chemical_compound_source        Synthetic
_chemical_formula_sum            CoSe2
_symmetry_cell_setting           Cubic
_cell_measurement_reflns_used    2
_cell_measurement_theta_min      26.32
_cell_measurement_theta_max      86.17
_exptl_crystal_description       'Three directions equivalent to grow'
_crystal_dimensions              50
_diffrn_measurement_device_type  'Shimadzu XRD-6000'
_diffrn_measurement_method       2
_atom_site_aniso_label_xyz       x,y.z
_geom_bond_atom_site_label_1_xyz y,1/2-z,-1/2+x
_geom_bond_distance              2.4375
_geom_angle_atom_site_label_2    -1/2+z,1/2-x,-y
_geom_angle_atom_site_label_3    1/2-z,-1/2+x,-1+y
_diffrn_measured_fraction_theta_full 0.0001
_cell_measurement_temperature    25
_diffrn_ambient_temperature      25
_cell_length_a                   5.8593
_cell_length_b                   5.8593
_cell_length_c                   5.8593
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     201.158
_exptl_crystal_density_diffrn    7.160
_symmetry_space_group_name_H-M   'P a 3'
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+z,x,1/2-y
z,1/2-x,1/2+y
1/2-z,1/2+x,y
-z,-x,-y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2+x,y,1/2-z
-x,-y,-z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2-y,1/2+z,x
1/2+y,z,1/2-x
y,1/2-z,1/2+x
-y,-z,-x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co 0.00000 0.00000 0.00000
Se 0.37950 0.37950 0.37950


_chemical_name_systematic        'selenide cobalt'
_chemical_name_common            ' trogtalite '
_exptl_crystal_colour            black
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_chemical_properties_physical    Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
_database_code_depnum_ccdc_archive 'CCDC 1017555'
