data_[Nd8Te6S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.9213]
_cell_length_b [12.5024]
_cell_length_c [4.3380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Nd4Te3S]
_chemical_formula_sum '[Nd8 Te6 S2]'
_cell_volume [483.8522]
_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  0.0000  0.2269  0.5000  1
  Nd  Nd1  4  0.2159  0.0000  0.0000  1
  Te  Te2  4  0.2500  0.2500  0.0000  1
  Te  Te3  2  0.0000  0.5000  0.5000  1
  S  S4  2  0.0000  0.0000  0.5000  1
]