data_[Co10Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [9.0860]
_cell_length_b [9.0860]
_cell_length_c [18.7381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Co5Se6]
_chemical_formula_sum '[Co10 Se12]'
_cell_volume [1339.6854]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Co  Co0  6  0.1551  0.6374  0.5221  1
  Co  Co1  3  0.0000  0.7593  0.4549  1
  Co  Co2  1  0.0000  0.0000  0.5373  1
  Se  Se3  6  0.1631  0.4432  0.4322  1
  Se  Se4  3  0.0000  0.7477  0.5772  1
  Se  Se5  2  0.3333  0.6667  0.6135  1
  Se  Se6  1  0.0000  0.0000  0.4140  1
]