data_[Cu2Hg2Te4]
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 [P-1]
_cell_length_a [4.5378]
_cell_length_b [7.4039]
_cell_length_c [7.8864]
_cell_angle_alpha [62.9949]
_cell_angle_beta [89.5358]
_cell_angle_gamma [84.9513]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuHgTe2]
_chemical_formula_sum '[Cu2 Hg2 Te4]'
_cell_volume [235.0039]
_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  0.4668  0.6481  0.5476  1.0
  Hg  Hg1  2  0.1932  0.2074  0.0534  1.0
  Te  Te2  2  0.0539  0.2129  0.3989  1.0
  Te  Te3  2  0.3423  0.7192  0.1953  1.0
]