data_[Nd12Hg2P6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Hg  2.0000  1.5000  1.2450
  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 [18.1835]
_cell_length_b [4.1545]
_cell_length_c [8.4276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6HgP3S2]
_chemical_formula_sum '[Nd12 Hg2 P6 S4]'
_cell_volume [620.3151]
_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  0.0013  0.0000  0.2727  1.0
  Nd  Nd1  4  0.1657  0.5000  0.5895  1.0
  Nd  Nd2  4  0.1751  0.5000  0.0877  1.0
  Hg  Hg3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1654  0.0000  0.8344  1.0
  P  P5  2  0.0000  0.5000  0.5000  1.0
  S  S6  4  0.1689  0.0000  0.3384  1.0
]