data_[Ba2Nd2In2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [6.9432]
_cell_length_b [6.9640]
_cell_length_c [8.5841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaNdInS4]
_chemical_formula_sum '[Ba2 Nd2 In2 S8]'
_cell_volume [396.4937]
_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
[
  Ba  Ba0  2  0.2477  0.2500  0.0572  1.0
  Nd  Nd1  2  0.2137  0.2500  0.5529  1.0
  In  In2  2  0.2463  0.7500  0.3261  1.0
  S  S3  4  0.0091  0.5104  0.7221  1.0
  S  S4  2  0.4523  0.7500  0.1415  1.0
  S  S5  2  0.4760  0.7500  0.6006  1.0
]