data_[Nd12P6S4Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0842]
_cell_length_b [4.1189]
_cell_length_c [8.3097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6P3S2Cl]
_chemical_formula_sum '[Nd12 P6 S4 Cl2]'
_cell_volume [601.1464]
_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  0.0015  0.0000  0.7294  1
  Nd  Nd1  4  0.1658  0.5000  0.5876  1
  Nd  Nd2  4  0.1751  0.5000  0.0826  1
  P  P3  4  0.1643  0.0000  0.8337  1
  P  P4  2  0.0000  0.5000  0.5000  1
  S  S5  4  0.1653  0.0000  0.3300  1
  Cl  Cl6  2  0.0000  0.5000  0.0000  1
]