data_[Cu2Hg4As2]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.0164]
_cell_length_b [2.9792]
_cell_length_c [6.3062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuHg2As]
_chemical_formula_sum '[Cu2 Hg4 As2]'
_cell_volume [172.8120]
_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  0.1958  0.0000  0.8357  1
  Hg  Hg1  2  0.2716  0.5000  0.2589  1
  Hg  Hg2  2  0.4452  0.5000  0.9058  1
  As  As3  2  0.0875  0.5000  0.4995  1
]