data_[Co14Se14]
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 [P4bm]
_cell_length_a [10.5702]
_cell_length_b [10.5702]
_cell_length_c [18.2592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [CoSe]
_chemical_formula_sum '[Co14 Se14]'
_cell_volume [2040.0951]
_cell_formula_units_Z [14]
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  8  0.1168  0.1233  0.4778  1
  Co  Co1  4  0.1557  0.6557  0.5126  1
  Co  Co2  2  0.0000  0.0000  0.5746  1
  Se  Se3  8  0.0020  0.7719  0.5663  1
  Se  Se4  4  0.2482  0.7482  0.4138  1
  Se  Se5  2  0.0000  0.0000  0.3961  1
]