data_ZrHgTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   8.15
_cell_angle_alpha   101.99
_cell_angle_beta   101.99
_cell_angle_gamma   58.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgTe2
_chemical_formula_sum   'Zr1 Hg1 Te2'
_cell_volume   115.06
_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  0.64  0.0  0.96  1.0
  Te  Te1  1  0.41  0.0  0.2  1.0
  Te  Te2  1  0.87  0.0  0.72  1.0

data_ZrHgTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   4.13
_cell_length_c   8.15
_cell_angle_alpha   101.99
_cell_angle_beta   90.0
_cell_angle_gamma   119.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgTe2
_chemical_formula_sum   'Zr1 Hg1 Te2'
_cell_volume   115.06
_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  0.36  0.04  1.0
  Te  Te2  1  0.0  0.13  0.28  1.0
  Te  Te3  1  0.0  0.59  0.8  1.0

Zr Hg Te Te
Zr Hg Te Te 0 1 - o - 0 2 o o o 0 3 - o - 1 2 o o + 1 3 o o o 