data_[Co4Au4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8270]
_cell_length_b [3.5660]
_cell_length_c [6.1797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9965]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CoAuSe2]
_chemical_formula_sum '[Co4 Au4 Se8]'
_cell_volume [323.5681]
_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
[
  Co  Co0  2  0.0000  0.0000  0.0000  1.0
  Co  Co1  2  0.0000  0.5000  0.5000  1.0
  Au  Au2  4  0.2498  0.0000  0.7792  1.0
  Se  Se3  4  0.0815  0.0000  0.6962  1.0
  Se  Se4  4  0.0819  0.5000  0.1919  1.0
]