data_[Nd12P10S2]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1960]
_cell_length_b [12.4567]
_cell_length_c [7.1975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6P5S]
_chemical_formula_sum '[Nd12 P10 S2]'
_cell_volume [608.3875]
_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  8  0.2479  0.3318  0.7483  1
  Nd  Nd1  4  0.2478  0.5000  0.2524  1
  P  P2  4  0.0000  0.1662  0.5000  1
  P  P3  4  0.0000  0.3331  0.0000  1
  P  P4  2  0.0000  0.5000  0.5000  1
  S  S5  2  0.0000  0.0000  0.0000  1
]