data_[Sm12Hg2P6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  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 [17.9129]
_cell_length_b [4.0962]
_cell_length_c [8.3020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6HgP3S2]
_chemical_formula_sum '[Sm12 Hg2 P6 S4]'
_cell_volume [593.9511]
_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
[
  Sm  Sm0  4  0.0014  0.0000  0.2731  1.0
  Sm  Sm1  4  0.1655  0.5000  0.5899  1.0
  Sm  Sm2  4  0.1749  0.5000  0.0879  1.0
  Hg  Hg3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1655  0.0000  0.8346  1.0
  P  P5  2  0.0000  0.5000  0.5000  1.0
  S  S6  4  0.1691  0.0000  0.3391  1.0
]