data_[Nd2Tm6S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.9097]
_cell_length_b [11.0406]
_cell_length_c [3.8479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [NdTm3S4]
_chemical_formula_sum '[Nd2 Tm6 S8]'
_cell_volume [336.0302]
_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  0.5000  1
  Tm  Tm1  4  0.2500  0.2500  0.0000  1
  Tm  Tm2  2  0.0000  0.5000  0.5000  1
  S  S3  4  0.0000  0.2568  0.5000  1
  S  S4  4  0.2359  0.5000  0.0000  1
]