data_[Nd12As6P4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  As  2.1800  1.1500  0.6600
  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 [18.3143]
_cell_length_b [4.2106]
_cell_length_c [8.4216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6As3P2S]
_chemical_formula_sum '[Nd12 As6 P4 S2]'
_cell_volume [632.5299]
_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  0.0016  0.0000  0.2516  1.0
  Nd  Nd1  4  0.1670  0.5000  0.0885  1.0
  Nd  Nd2  4  0.1685  0.5000  0.5795  1.0
  As  As3  4  0.1658  0.0000  0.8341  1.0
  As  As4  2  0.0000  0.5000  0.5000  1.0
  P  P5  4  0.1659  0.0000  0.3317  1.0
  S  S6  2  0.0000  0.5000  0.0000  1.0
]