data_[Cu2Hg6Te8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.0684]
_cell_length_b [7.8663]
_cell_length_c [7.5556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CuHg3Te4]
_chemical_formula_sum '[Cu2 Hg6 Te8]'
_cell_volume [538.9777]
_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
[
  Cu  Cu0  2  0.0000  0.1685  0.0024  1.0
  Hg  Hg1  4  0.2500  0.6693  0.9973  1.0
  Hg  Hg2  2  0.0000  0.8381  0.5003  1.0
  Te  Te3  4  0.2317  0.3228  0.1185  1.0
  Te  Te4  2  0.0000  0.1705  0.6603  1.0
  Te  Te5  2  0.0000  0.8614  0.1204  1.0
]