data_[Nd12P4C2S6]
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
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7584]
_cell_length_b [4.0454]
_cell_length_c [8.2141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6P2CS3]
_chemical_formula_sum '[Nd12 P4 C2 S6]'
_cell_volume [573.4938]
_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  0.0001  0.0000  0.2215  1.0
  Nd  Nd1  4  0.1539  0.5000  0.0791  1.0
  Nd  Nd2  4  0.1665  0.5000  0.5804  1.0
  P  P3  4  0.1660  0.0000  0.3325  1.0
  C  C4  2  0.0000  0.5000  0.0000  1.0
  S  S5  4  0.1685  0.0000  0.8348  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]