data_ZrHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   6.19
_cell_angle_alpha   150.52
_cell_angle_beta   128.06
_cell_angle_gamma   60.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg3
_chemical_formula_sum   'Zr1 Hg3'
_cell_volume   91.2
_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  0.58  0.0  0.56  1.0
  Hg  Hg1  1  0.0  0.0  0.34  1.0
  Hg  Hg2  1  0.0  0.71  0.78  1.0

data_ZrHg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.42
_cell_length_c   6.19
_cell_angle_alpha   115.97
_cell_angle_beta   104.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg3
_chemical_formula_sum   'Zr1 Hg3'
_cell_volume   91.2
_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  0.02  0.44  0.02  1.0
  Hg  Hg2  1  0.22  0.93  0.93  1.0
  Hg  Hg3  1  0.66  0.66  0.66  1.0

Zr Hg Hg Hg