data_[Cu8Sn4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.0568]
_cell_length_b [12.2180]
_cell_length_c [7.0956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cu2SnSe3]
_chemical_formula_sum '[Cu8 Sn4 Se12]'
_cell_volume [576.0977]
_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  0.3655  0.2530  0.6196  1.0
  Cu  Cu1  4  0.3800  0.4178  0.1196  1.0
  Sn  Sn2  4  0.3573  0.0910  0.1027  1.0
  Se  Se3  4  0.0020  0.2383  0.4815  1.0
  Se  Se4  4  0.0095  0.4062  0.0048  1.0
  Se  Se5  4  0.4667  0.4159  0.4817  1.0
]