data_TeAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   131.83
_cell_angle_beta   131.83
_cell_angle_gamma   70.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAu2Br
_chemical_formula_sum   'Te1 Au2 Br1'
_cell_volume   91.3
_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
  Te  Te3  1  0.25  0.0  0.25  1.0
  Au  Au0  1  0.0  0.0  0.5  1.0
  Au  Au1  1  0.0  0.25  0.25  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_TeAu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   5.52
_cell_angle_alpha   114.09
_cell_angle_beta   114.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAu2Br
_chemical_formula_sum   'Te1 Au2 Br1'
_cell_volume   91.3
_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
  Te  Te0  1  0.75  0.0  1.0  1.0
  Au  Au1  1  0.5  0.0  0.5  1.0
  Au  Au2  1  1.0  0.25  1.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Te Au Au Br
Te Au Au Br 0 3 o o o 0 1 o o o 1 2 o o o 1 3 o o o 1 3 o o + 2 3 o o o 