data_[Cu8Sb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.9205]
_cell_length_b [3.9280]
_cell_length_c [7.4758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu2SbSe3]
_chemical_formula_sum '[Cu8 Sb4 Se12]'
_cell_volume [596.7735]
_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
[
  Cu  Cu0  4  0.0431  0.0000  0.1495  1.0
  Cu  Cu1  4  0.2181  0.5000  0.4087  1.0
  Sb  Sb2  4  0.1503  0.5000  0.0062  1.0
  Se  Se3  4  0.0686  0.0000  0.8158  1.0
  Se  Se4  4  0.0958  0.5000  0.3013  1.0
  Se  Se5  4  0.2487  0.5000  0.7480  1.0
]