data_BaTeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14
_cell_length_b   8.12
_cell_length_c   3.96
_cell_angle_alpha   76.09
_cell_angle_beta   75.69
_cell_angle_gamma   28.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTeBr
_chemical_formula_sum   'Ba1 Te1 Br1'
_cell_volume   119.89
_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
  Ba  Ba0  1  0.78  0.82  0.22  1.0
  Te  Te2  1  0.78  0.82  0.45  1.0
  Br  Br1  1  0.78  0.82  0.59  1.0

data_BaTeBr
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   3.96
_cell_length_b   15.26
_cell_length_c   3.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   BaTeBr
_chemical_formula_sum   'Ba2 Te2 Br2'
_cell_volume   239.8
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Te  Te1  2  0.0  0.0  0.24  1.0
  Br  Br2  2  0.0  0.0  0.37  1.0

Ba Te Br