data_ZrTlHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   150.41
_cell_angle_beta   132.19
_cell_angle_gamma   57.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlHg2
_chemical_formula_sum   'Zr1 Tl1 Hg2'
_cell_volume   99.86
_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
  Tl  Tl2  1  0.0  0.0  0.71  1.0
  Hg  Hg0  1  0.0  0.63  0.2  1.0
  Hg  Hg1  1  0.66  0.0  0.51  1.0

data_ZrTlHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.27
_cell_length_c   6.5
_cell_angle_alpha   113.91
_cell_angle_beta   104.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlHg2
_chemical_formula_sum   'Zr1 Tl1 Hg2'
_cell_volume   99.86
_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
  Tl  Tl1  1  0.0  0.71  0.71  1.0
  Hg  Hg2  1  0.0  0.51  0.85  1.0
  Hg  Hg3  1  0.37  0.57  0.57  1.0

Zr Tl Hg Hg
Zr Tl Hg Hg 0 1 o o - 1 3 - o o 1 2 o - o 