data_[Nd2Sm2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.9008]
_cell_length_b [4.0141]
_cell_length_c [7.9996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdSmS3]
_chemical_formula_sum '[Nd2 Sm2 S6]'
_cell_volume [253.1603]
_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  0.2326  0.7500  0.3811  1
  Sm  Sm1  2  0.3167  0.7500  0.8553  1
  S  S2  2  0.0179  0.7500  0.6756  1
  S  S3  2  0.3203  0.2500  0.1043  1
  S  S4  2  0.3849  0.2500  0.6240  1
]