data_CuHg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   99.47
_cell_angle_beta   99.47
_cell_angle_gamma   132.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHg4
_chemical_formula_sum   'Cu1 Hg4'
_cell_volume   110.38
_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  0.25  0.04  0.22  1.0
  Hg  Hg2  1  0.04  0.75  0.22  1.0
  Hg  Hg3  1  0.49  0.78  0.0  1.0
  Hg  Hg4  1  0.28  0.49  0.0  1.0

data_CuHg4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   80.53
_cell_angle_beta   66.07
_cell_angle_gamma   66.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHg4
_chemical_formula_sum   'Cu1 Hg4'
_cell_volume   110.38
_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  0.49  -0.0  0.8  1.0
  Hg  Hg2  1  0.54  0.22  0.29  1.0
  Hg  Hg3  1  0.78  -0.0  0.71  1.0
  Hg  Hg4  1  0.83  0.22  0.2  1.0

Cu Hg Hg Hg Hg