data_[Nd12Bi2Te6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Bi  2.0200  1.6000  1.0350
  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 [19.2200]
_cell_length_b [4.3517]
_cell_length_c [8.8286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6BiTe3S2]
_chemical_formula_sum '[Nd12 Bi2 Te6 S4]'
_cell_volume [715.0373]
_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  0.0178  0.0000  0.2599  1
  Nd  Nd1  4  0.1717  0.5000  0.1190  1
  Nd  Nd2  4  0.1762  0.5000  0.5614  1
  Bi  Bi3  2  0.0000  0.5000  0.0000  1
  Te  Te4  4  0.1600  0.0000  0.8313  1
  Te  Te5  2  0.0000  0.5000  0.5000  1
  S  S6  4  0.1710  0.0000  0.3386  1
]