data_[Nd2Cu2Sn2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.0889]
_cell_length_b [10.6708]
_cell_length_c [6.7687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7442]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdCuSnS3]
_chemical_formula_sum '[Nd2 Cu2 Sn2 S6]'
_cell_volume [282.8111]
_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  0.0000  0.0000  0.0000  1.0
  Cu  Cu1  2  0.4468  0.2500  0.9464  1.0
  Sn  Sn2  2  0.3935  0.7500  0.4883  1.0
  S  S3  4  0.3663  0.0768  0.7251  1.0
  S  S4  2  0.0732  0.2500  0.1567  1.0
]