data_[Ga4Cu8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.8609]
_cell_length_b [11.8519]
_cell_length_c [6.7804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [GaCu2Se3]
_chemical_formula_sum '[Ga4 Cu8 Se12]'
_cell_volume [519.4730]
_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
[
  Ga  Ga0  4  0.1397  0.4135  0.8943  1.0
  Cu  Cu1  4  0.1242  0.0829  0.8821  1.0
  Cu  Cu2  4  0.1343  0.2501  0.3842  1.0
  Se  Se3  4  0.0018  0.4151  0.5075  1.0
  Se  Se4  4  0.0044  0.2462  0.0116  1.0
  Se  Se5  4  0.0145  0.0841  0.5104  1.0
]