data_Hg2TeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   130.66
_cell_angle_beta   130.66
_cell_angle_gamma   72.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2TeRu
_chemical_formula_sum   'Hg2 Te1 Ru1'
_cell_volume   84.1
_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  0.0  0.0  0.28  1.0
  Hg  Hg1  1  0.0  0.22  0.14  1.0
  Te  Te3  1  0.22  0.0  0.14  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_Hg2TeRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   5.31
_cell_angle_alpha   114.67
_cell_angle_beta   114.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2TeRu
_chemical_formula_sum   'Hg2 Te1 Ru1'
_cell_volume   84.1
_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  0.07  0.22  0.07  1.0
  Hg  Hg1  1  0.72  0.0  0.72  1.0
  Te  Te2  1  0.86  0.0  0.07  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Hg Hg Te Ru
Hg Hg Te Ru 0 1 o o o 0 3 o o o 0 2 o o o 1 3 o o o 2 3 o o o 