data_[Cu2Hg2Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.2514]
_cell_length_b [6.9608]
_cell_length_c [7.3840]
_cell_angle_alpha [117.0564]
_cell_angle_beta [90.2453]
_cell_angle_gamma [94.1776]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuHgSe2]
_chemical_formula_sum '[Cu2 Hg2 Se4]'
_cell_volume [193.9117]
_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  0.0111  0.1603  0.9503  1.0
  Hg  Hg1  2  0.3119  0.7105  0.4483  1.0
  Se  Se2  2  0.1461  0.2123  0.2981  1.0
  Se  Se3  2  0.4691  0.6989  0.0968  1.0
]