data_[Nd4Tm2Sc2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Tm  1.2500  1.7500  1.0950
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5941]
_cell_length_b [7.2404]
_cell_length_c [11.7228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd2TmScS6]
_chemical_formula_sum '[Nd4 Tm2 Sc2 S12]'
_cell_volume [466.3707]
_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  4  0.2895  0.5964  0.7515  1.0
  Tm  Tm1  2  0.0000  0.0000  0.5000  1.0
  Sc  Sc2  2  0.5000  0.0000  0.0000  1.0
  S  S3  4  0.1183  0.5453  0.2559  1.0
  S  S4  4  0.2517  0.1831  0.0677  1.0
  S  S5  4  0.3950  0.6909  0.0683  1.0
]