data_[Nd12Te12S4]
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 [C2/m]
_cell_length_a [8.9692]
_cell_length_b [12.9662]
_cell_length_c [8.0201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3Te3S]
_chemical_formula_sum '[Nd12 Te12 S4]'
_cell_volume [930.6604]
_cell_formula_units_Z [4]
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  8  0.1641  0.3486  0.6984  1
  Nd  Nd1  4  0.0644  0.0000  0.7992  1
  Te  Te2  4  0.0000  0.1609  0.5000  1
  Te  Te3  4  0.0000  0.2321  0.0000  1
  Te  Te4  4  0.1297  0.5000  0.3594  1
  S  S5  4  0.2325  0.0000  0.0964  1
]