data_[La12Ga4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.2018]
_cell_length_b [13.9317]
_cell_length_c [6.7154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La3GaS6]
_chemical_formula_sum '[La12 Ga4 S24]'
_cell_volume [1048.0031]
_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
[
  La  La0  8  0.1853  0.3983  0.7207  1
  La  La1  4  0.0000  0.1028  0.6471  1
  Ga  Ga2  4  0.0000  0.3034  0.2670  1
  S  S3  8  0.1612  0.0224  0.9343  1
  S  S4  8  0.1613  0.2377  0.4311  1
  S  S5  4  0.0000  0.2836  0.9275  1
  S  S6  4  0.0000  0.4587  0.4013  1
]