data_Hg2BiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   6.27
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BiTe
_chemical_formula_sum   'Hg2 Bi1 Te1'
_cell_volume   123.44
_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  0.57  0.54  0.14  1.0
  Hg  Hg2  1  0.57  0.73  0.14  1.0
  Bi  Bi0  1  0.0  0.14  0.0  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

data_Hg2BiTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   6.27
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BiTe
_chemical_formula_sum   'Hg2 Bi1 Te1'
_cell_volume   123.44
_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  0.57  0.54  0.14  1.0
  Hg  Hg1  1  0.57  0.73  0.14  1.0
  Bi  Bi2  1  0.0  0.14  0.0  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

Hg Hg Bi Te
Hg Hg Bi Te 0 1 o o o 2 3 o o o 