data_[Nd12Sn2P4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sn  1.9600  1.4500  0.8300
  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 [18.2492]
_cell_length_b [4.1763]
_cell_length_c [8.4239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6SnP2S3]
_chemical_formula_sum '[Nd12 Sn2 P4 S6]'
_cell_volume [625.8700]
_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  0.0022  0.0000  0.2663  1.0
  Nd  Nd1  4  0.1695  0.5000  0.5788  1.0
  Nd  Nd2  4  0.1721  0.5000  0.0933  1.0
  Sn  Sn3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1682  0.0000  0.3360  1.0
  S  S5  4  0.1658  0.0000  0.8314  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]