data_Hg2TeOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   5.38
_cell_length_c   4.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2TeOs
_chemical_formula_sum   'Hg2 Te1 Os1'
_cell_volume   85.86
_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
  Hg  Hg0  1  0.89  0.69  0.44  1.0
  Hg  Hg1  1  0.53  0.69  0.19  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.71  0.0  0.32  1.0

data_Hg2TeOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.64
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2TeOs
_chemical_formula_sum   'Hg2 Te1 Os1'
_cell_volume   85.86
_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
  Hg  Hg0  1  0.11  0.56  0.31  1.0
  Hg  Hg1  1  0.47  0.81  0.31  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.29  0.68  0.0  1.0

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