data_[Cr4As4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5907]
_cell_length_b [3.5820]
_cell_length_c [14.7136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CrAsSe3]
_chemical_formula_sum '[Cr4 As4 Se12]'
_cell_volume [452.7697]
_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  0.1129  0.7500  0.5365  1.0
  As  As1  4  0.0441  0.7500  0.1373  1.0
  Se  Se2  4  0.0281  0.7500  0.3830  1.0
  Se  Se3  4  0.1879  0.7500  0.9918  1.0
  Se  Se4  4  0.2292  0.2500  0.1852  1.0
]