data_Zn3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   149.69
_cell_angle_beta   59.84
_cell_angle_gamma   129.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Hg
_chemical_formula_sum   'Zn3 Hg1'
_cell_volume   70.93
_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  Zn1  1  0.49  0.6  0.6  1.0
  Zn  Zn2  1  0.0  0.0  0.44  1.0
  Zn  Zn3  1  0.49  0.4  0.6  1.0
  Hg  Hg0  1  0.0  0.93  0.41  1.0

data_Zn3Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.83
_cell_length_c   5.69
_cell_angle_alpha   115.14
_cell_angle_beta   105.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Hg
_chemical_formula_sum   'Zn3 Hg1'
_cell_volume   70.93
_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  0.0  0.56  0.56  1.0
  Zn  Zn1  1  0.12  1.0  0.51  1.0
  Zn  Zn2  1  0.91  0.79  0.31  1.0
  Hg  Hg3  1  0.93  0.52  0.52  1.0

Zn Zn Zn Hg
Zn Zn Zn Hg 0 2 o o o 1 3 o - o 