data_[Na4Gd4Hg4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Gd  1.2000  1.8000  1.0750
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.7093]
_cell_length_b [4.1190]
_cell_length_c [13.3389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaGdHgS3]
_chemical_formula_sum '[Na4 Gd4 Hg4 S12]'
_cell_volume [588.4002]
_cell_formula_units_Z [4]
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
[
  Na  Na0  4  0.1484  0.2500  0.5613  1
  Gd  Gd1  4  0.1091  0.2500  0.2522  1
  Hg  Hg2  4  0.1371  0.2500  0.8734  1
  S  S3  4  0.0871  0.7500  0.1141  1
  S  S4  4  0.1387  0.7500  0.4010  1
  S  S5  4  0.1410  0.7500  0.7092  1
]