data_[Nd12Bi2P4S6]
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
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2759]
_cell_length_b [4.1969]
_cell_length_c [8.4259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6BiP2S3]
_chemical_formula_sum '[Nd12 Bi2 P4 S6]'
_cell_volume [630.3088]
_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  0.0042  0.0000  0.2731  1.0
  Nd  Nd1  4  0.1696  0.5000  0.5793  1.0
  Nd  Nd2  4  0.1752  0.5000  0.0988  1.0
  Bi  Bi3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1679  0.0000  0.3359  1.0
  S  S5  4  0.1639  0.0000  0.8328  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]