data_[Ga4Ge4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9401]
_cell_length_b [3.6998]
_cell_length_c [10.7680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [GaGeSe3]
_chemical_formula_sum '[Ga4 Ge4 Se12]'
_cell_volume [540.0050]
_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  0.1732  0.5000  0.8793  1
  Ge  Ge1  4  0.0665  0.0000  0.2699  1
  Se  Se2  4  0.1184  0.0000  0.7188  1
  Se  Se3  4  0.1395  0.5000  0.4078  1
  Se  Se4  4  0.1452  0.0000  0.0522  1
]