data_[Nb12Ga4S2]
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 [P2_1/c]
_cell_length_a [5.6114]
_cell_length_b [6.8394]
_cell_length_c [9.9729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nb6Ga2S]
_chemical_formula_sum '[Nb12 Ga4 S2]'
_cell_volume [318.0141]
_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  0.0854  0.6839  0.9450  1
  Nb  Nb1  4  0.2898  0.1751  0.9461  1
  Nb  Nb2  4  0.3017  0.5047  0.7083  1
  Ga  Ga3  4  0.1994  0.6181  0.2495  1
  S  S4  2  0.5000  0.0000  0.5000  1
]