data_[K6Nd2Bi4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Nd  1.1400  1.8500  1.2765
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2319]
_cell_length_b [12.5248]
_cell_length_c [7.7938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Nd(BiS3)2]
_chemical_formula_sum '[K6 Nd2 Bi4 S12]'
_cell_volume [671.4093]
_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
[
  K  K0  4  0.0000  0.1683  0.5000  1
  K  K1  2  0.0000  0.5000  0.5000  1
  Nd  Nd2  2  0.0000  0.0000  0.0000  1
  Bi  Bi3  4  0.0000  0.3335  0.0000  1
  S  S4  8  0.2365  0.1668  0.2093  1
  S  S5  4  0.2362  0.5000  0.2098  1
]