data_Hg2TeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   4.12
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2TeAu
_chemical_formula_sum   'Hg2 Te1 Au1'
_cell_volume   109.04
_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
  Hg  Hg1  1  0.0  0.0  0.3  1.0
  Hg  Hg2  1  0.0  0.06  0.3  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.06  0.0  1.0

data_Hg2TeAu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.12
_cell_length_b   4.01
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Hg2TeAu
_chemical_formula_sum   'Hg2 Te1 Au1'
_cell_volume   109.04
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Hg  Hg0  1  0.0  0.0  0.3  1.0
  Hg  Hg1  1  0.06  0.0  0.3  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.06  0.0  -0.0  1.0

Hg Hg Te Au
Hg Hg Te Au 0 1 o o o 2 3 o o o 