data_[Co2Au2Se4]
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 [Pm]
_cell_length_a [4.2188]
_cell_length_b [7.6520]
_cell_length_c [18.4430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CoAuSe2]
_chemical_formula_sum '[Co2 Au2 Se4]'
_cell_volume [595.3859]
_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
[
  Co  Co0  1  0.1086  0.0000  0.5151  1
  Co  Co1  1  0.3145  0.5000  0.5199  1
  Au  Au2  2  0.8214  0.3053  0.4751  1
  Se  Se3  2  0.1779  0.2459  0.5835  1
  Se  Se4  1  0.4738  0.5000  0.3968  1
  Se  Se5  1  0.5796  0.0000  0.4508  1
]