data_[Nd2In2S6]
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 [P2_1/m]
_cell_length_a [7.6546]
_cell_length_b [3.9741]
_cell_length_c [7.8120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdInS3]
_chemical_formula_sum '[Nd2 In2 S6]'
_cell_volume [236.1028]
_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
[
  Nd  Nd0  2  0.3762  0.2500  0.2239  1.0
  In  In1  2  0.1510  0.7500  0.6645  1.0
  S  S2  2  0.0923  0.7500  0.3294  1.0
  S  S3  2  0.3058  0.7500  0.9672  1.0
  S  S4  2  0.3789  0.2500  0.6059  1.0
]