data_[Cr5Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [6.7580]
_cell_length_b [6.7580]
_cell_length_c [18.1289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Cr5Se8]
_chemical_formula_sum '[Cr5 Se8]'
_cell_volume [827.9646]
_cell_formula_units_Z [1]
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
[
  Cr  Cr0  4  0.2502  0.2502  0.5322  1
  Cr  Cr1  1  0.5000  0.5000  0.4422  1
  Se  Se2  4  0.2583  0.2583  0.4055  1
  Se  Se3  2  0.0000  0.5000  0.5769  1
  Se  Se4  1  0.0000  0.0000  0.5752  1
  Se  Se5  1  0.5000  0.5000  0.5781  1
]