data_BiTeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   128.36
_cell_angle_beta   128.36
_cell_angle_gamma   76.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiTeAu2
_chemical_formula_sum   'Bi1 Te1 Au2'
_cell_volume   95.06
_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
  Bi  Bi2  1  0.0  0.0  0.27  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.36  0.0  0.13  1.0
  Au  Au1  1  0.0  0.36  0.13  1.0

data_BiTeAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   128.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BiTeAu2
_chemical_formula_sum   'Bi2 Te2 Au4'
_cell_volume   190.13
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Bi  Bi0  2  0.0  0.0  0.27  1.0
  Te  Te1  2  0.0  0.0  0.0  1.0
  Au  Au2  4  0.32  0.32  0.77  1.0

Bi Te Au Au