data_[Nd12In4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.0637]
_cell_length_b [13.7950]
_cell_length_c [6.7872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd3InS6]
_chemical_formula_sum '[Nd12 In4 S24]'
_cell_volume [1035.8862]
_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  0.1865  0.0992  0.0179  1.0
  Nd  Nd1  4  0.0000  0.4018  0.1035  1.0
  In  In2  4  0.0000  0.1992  0.4886  1.0
  S  S3  8  0.1615  0.4726  0.8115  1.0
  S  S4  8  0.1702  0.2682  0.2935  1.0
  S  S5  4  0.0000  0.0337  0.3283  1.0
  S  S6  4  0.0000  0.2196  0.8482  1.0
]