data_[Sm12Hg4S2]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5356]
_cell_length_b [8.3641]
_cell_length_c [11.6838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm6Hg2S]
_chemical_formula_sum '[Sm12 Hg4 S2]'
_cell_volume [536.3419]
_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  0.0855  0.6723  0.9402  1
  Sm  Sm1  4  0.3038  0.1892  0.9415  1
  Sm  Sm2  4  0.3486  0.5350  0.7285  1
  Hg  Hg3  4  0.1922  0.6169  0.2561  1
  S  S4  2  0.5000  0.0000  0.5000  1
]