data_ZrReHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   143.74
_cell_angle_beta   128.61
_cell_angle_gamma   64.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReHg2
_chemical_formula_sum   'Zr1 Re1 Hg2'
_cell_volume   79.65
_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  0.88  1.0
  Re  Re2  1  0.0  0.42  0.09  1.0
  Hg  Hg0  1  0.74  0.0  0.02  1.0
  Hg  Hg1  1  0.0  0.0  0.46  1.0

data_ZrReHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.85
_cell_length_c   5.59
_cell_angle_alpha   115.7
_cell_angle_beta   108.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReHg2
_chemical_formula_sum   'Zr1 Re1 Hg2'
_cell_volume   79.65
_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  0.88  0.88  1.0
  Re  Re1  1  0.58  0.67  0.67  1.0
  Hg  Hg2  1  0.0  0.02  0.28  1.0
  Hg  Hg3  1  0.0  0.46  0.46  1.0

Zr Re Hg Hg