data_[Cr10Se8]
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 [I4/m]
_cell_length_a [8.8655]
_cell_length_b [8.8655]
_cell_length_c [3.6946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Cr5Se4]
_chemical_formula_sum '[Cr10 Se8]'
_cell_volume [290.3793]
_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
[
  Cr  Cr0  8  0.0994  0.8283  0.5000  1
  Cr  Cr1  2  0.0000  0.0000  0.0000  1
  Se  Se2  8  0.0684  0.2723  0.0000  1
]