data_Zn3Hg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Hg4
_chemical_formula_sum   'Zn3 Hg4'
_cell_volume   150.28
_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
  Zn  Zn4  1  0.65  0.0  0.1  1.0
  Zn  Zn5  1  0.68  0.29  0.1  1.0
  Zn  Zn6  1  0.32  0.29  0.1  1.0
  Hg  Hg0  1  0.0  0.0  0.66  1.0
  Hg  Hg1  1  0.0  0.0  0.53  1.0
  Hg  Hg2  1  0.0  0.06  0.0  1.0
  Hg  Hg3  1  0.65  0.53  0.0  1.0

data_Zn3Hg4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Hg4
_chemical_formula_sum   'Zn3 Hg4'
_cell_volume   150.28
_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
  Zn  Zn0  1  0.32  0.29  0.1  1.0
  Zn  Zn1  1  0.65  0.0  0.1  1.0
  Zn  Zn2  1  0.68  0.29  0.1  1.0
  Hg  Hg3  1  0.0  0.0  0.53  1.0
  Hg  Hg4  1  0.0  0.0  0.66  1.0
  Hg  Hg5  1  0.0  0.06  0.0  1.0
  Hg  Hg6  1  0.65  0.53  0.0  1.0

Zn Zn Zn Hg Hg Hg Hg
Zn Zn Zn Hg Hg Hg Hg 0 1 o o o 0 5 + o o 1 6 o o o 1 2 o o o 2 5 o o o 2 6 o o o 3 4 o o o 