data_[Ga4Ni8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.7409]
_cell_length_b [11.6460]
_cell_length_c [6.6915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [GaNi2Se3]
_chemical_formula_sum '[Ga4 Ni8 Se12]'
_cell_volume [495.4713]
_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  0.1392  0.4117  0.8938  1.0
  Ni  Ni1  4  0.1233  0.0844  0.8797  1.0
  Ni  Ni2  4  0.1359  0.2487  0.3861  1.0
  Se  Se3  4  0.0282  0.0822  0.5137  1.0
  Se  Se4  4  0.4934  0.0906  0.9981  1.0
  Se  Se5  4  0.4989  0.2609  0.5187  1.0
]