data_[Co4Se4]
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 [P2]
_cell_length_a [6.5068]
_cell_length_b [6.2084]
_cell_length_c [18.0794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [CoSe]
_chemical_formula_sum '[Co4 Se4]'
_cell_volume [730.3496]
_cell_formula_units_Z [4]
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  2  0.3129  0.1210  0.5182  1
  Co  Co1  1  0.0000  0.9132  0.5000  1
  Co  Co2  1  0.5000  0.7857  0.5000  1
  Se  Se3  2  0.2418  0.8183  0.5852  1
  Se  Se4  1  0.0000  0.2859  0.5000  1
  Se  Se5  1  0.5000  0.4171  0.5000  1
]