data_[Nd2Sb2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2304]
_cell_length_b [4.0486]
_cell_length_c [10.9581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdSbS3]
_chemical_formula_sum '[Nd2 Sb2 S6]'
_cell_volume [320.7789]
_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  0.2824  0.2500  0.5748  1.0
  Sb  Sb1  2  0.1046  0.2500  0.1690  1.0
  S  S2  2  0.0015  0.2500  0.3818  1.0
  S  S3  2  0.1105  0.2500  0.8716  1.0
  S  S4  2  0.4812  0.2500  0.3553  1.0
]