data_CuHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   4.39
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   102.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHg3
_chemical_formula_sum   'Cu1 Hg3'
_cell_volume   97.45
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.92  0.19  0.05  1.0
  Hg  Hg2  1  0.41  0.0  0.6  1.0
  Hg  Hg3  1  0.19  0.19  0.14  1.0

data_CuHg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.39
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   102.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHg3
_chemical_formula_sum   'Cu1 Hg3'
_cell_volume   97.45
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.19  0.19  0.14  1.0
  Hg  Hg2  1  0.41  0.0  0.6  1.0
  Hg  Hg3  1  0.92  0.19  0.05  1.0

Cu Hg Hg Hg
Cu Hg Hg Hg 0 1 - o o 0 2 o o o 0 2 o o - 0 2 - o - 0 3 o o o 1 3 + o o 1 2 + o o 1 2 o o - 2 3 o o o 2 3 o o + 