data_[Nd12Ga4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  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 [11.0392]
_cell_length_b [13.7260]
_cell_length_c [6.6535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd3GaS6]
_chemical_formula_sum '[Nd12 Ga4 S24]'
_cell_volume [1008.1605]
_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
[
  Nd  Nd0  8  0.1849  0.1003  0.0181  1.0
  Nd  Nd1  4  0.0000  0.3990  0.1018  1.0
  Ga  Ga2  4  0.0000  0.1980  0.4784  1.0
  S  S3  8  0.1613  0.4747  0.8097  1.0
  S  S4  8  0.1630  0.2631  0.3090  1.0
  S  S5  4  0.0000  0.0408  0.3400  1.0
  S  S6  4  0.0000  0.2168  0.8208  1.0
]