data_ZrHg2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   4.96
_cell_angle_alpha   103.27
_cell_angle_beta   103.27
_cell_angle_gamma   38.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Pt
_chemical_formula_sum   'Zr1 Hg2 Pt1'
_cell_volume   81.07
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.09  0.0  0.24  1.0
  Hg  Hg1  1  0.5  0.0  0.56  1.0
  Pt  Pt2  1  0.29  0.0  0.4  1.0

data_ZrHg2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.96
_cell_length_c   5.19
_cell_angle_alpha   103.27
_cell_angle_beta   109.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Pt
_chemical_formula_sum   'Zr1 Hg2 Pt1'
_cell_volume   81.07
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.24  0.09  1.0
  Hg  Hg2  1  0.0  0.56  0.5  1.0
  Pt  Pt3  1  0.0  0.4  0.29  1.0

Zr Hg Hg Pt
Zr Hg Hg Pt 0 1 o o o 1 3 o o o 2 3 o o o 