data_[Co8As8Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.7560]
_cell_length_b [5.8401]
_cell_length_c [11.4857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CoAsSe]
_chemical_formula_sum '[Co8 As8 Se8]'
_cell_volume [386.0946]
_cell_formula_units_Z [8]
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  0.0025  0.1749  0.8726  1
  As  As1  8  0.1336  0.6849  0.4351  1
  Se  Se2  8  0.1222  0.0563  0.6803  1
]