data_[Nb4Ga2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6339]
_cell_length_b [3.3220]
_cell_length_c [10.5707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2GaS6]
_chemical_formula_sum '[Nb4 Ga2 S12]'
_cell_volume [408.0867]
_cell_formula_units_Z [2]
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
[
  Nb  Nb0  4  0.1812  0.5000  0.2918  1
  Ga  Ga1  2  0.0000  0.0000  0.0000  1
  S  S2  4  0.0224  0.0000  0.2348  1
  S  S3  4  0.1720  0.5000  0.5354  1
  S  S4  4  0.2088  0.0000  0.1359  1
]