data_TeAuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49
_cell_length_b   6.98
_cell_length_c   3.85
_cell_angle_alpha   82.11
_cell_angle_beta   67.33
_cell_angle_gamma   30.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAuBr
_chemical_formula_sum   'Te1 Au1 Br1'
_cell_volume   85.88
_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  Te2  1  0.92  0.33  0.86  1.0
  Au  Au0  1  0.92  0.33  0.01  1.0
  Br  Br1  1  0.92  0.33  0.55  1.0

data_TeAuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.84
_cell_length_b   13.42
_cell_length_c   3.85
_cell_angle_alpha   90.0
_cell_angle_beta   119.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TeAuBr
_chemical_formula_sum   'Te2 Au2 Br2'
_cell_volume   171.75
_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
  Te  Te0  2  0.39  0.5  0.22  1.0
  Au  Au1  2  0.23  0.5  0.07  1.0
  Br  Br2  2  0.19  0.0  0.53  1.0

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