data_[Cu42Hg36]
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
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [12.1569]
_cell_length_b [12.1569]
_cell_length_c [16.0546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Cu7Hg6]
_chemical_formula_sum '[Cu42 Hg36]'
_cell_volume [2054.8115]
_cell_formula_units_Z [6]
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  9  0.0735  0.1471  0.0254  1
  Cu  Cu1  9  0.1095  0.5547  0.5479  1
  Cu  Cu2  9  0.1450  0.0725  0.7856  1
  Cu  Cu3  9  0.2183  0.4366  0.6041  1
  Cu  Cu4  3  0.0000  0.0000  0.1466  1
  Cu  Cu5  3  0.0000  0.0000  0.9055  1
  Hg  Hg6  18  0.0755  0.4011  0.3320  1
  Hg  Hg7  9  0.0965  0.5482  0.8824  1
  Hg  Hg8  9  0.2057  0.4114  0.7842  1
]