data_[Zr2Cu2Hg2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.0325]
_cell_length_b [3.7118]
_cell_length_c [10.0862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrCuHgS3]
_chemical_formula_sum '[Zr2 Cu2 Hg2 S6]'
_cell_volume [289.5795]
_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
[
  Zr  Zr0  2  0.4655  0.2500  0.3304  1.0
  Cu  Cu1  2  0.4591  0.7500  0.0844  1.0
  Hg  Hg2  2  0.0536  0.2500  0.7122  1.0
  S  S3  2  0.2590  0.7500  0.2097  1.0
  S  S4  2  0.3261  0.2500  0.5360  1.0
  S  S5  2  0.3560  0.7500  0.8472  1.0
]