data_[Cr4Se8]
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 [Pba2]
_cell_length_a [5.9718]
_cell_length_b [10.0818]
_cell_length_c [17.9121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [CrSe2]
_chemical_formula_sum '[Cr4 Se8]'
_cell_volume [1078.4233]
_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
[
  Cr  Cr0  4  0.1591  0.3869  0.4885  1
  Se  Se1  4  0.1836  0.6831  0.5481  1
  Se  Se2  2  0.0000  0.0000  0.5415  1
  Se  Se3  2  0.0000  0.5000  0.3855  1
]