data_BaTeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   129.4
_cell_angle_beta   129.4
_cell_angle_gamma   74.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTeBr2
_chemical_formula_sum   'Ba1 Te1 Br2'
_cell_volume   132.46
_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  0.0  0.0  0.86  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.61  0.43  1.0
  Br  Br2  1  0.61  0.0  0.43  1.0

data_BaTeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.38
_cell_length_b   7.38
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   127.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTeBr2
_chemical_formula_sum   'Ba2 Te2 Br4'
_cell_volume   264.92
_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
  Ba  Ba0  2  0.14  0.0  0.14  1.0
  Te  Te1  2  0.0  0.0  0.0  1.0
  Br  Br2  4  0.37  0.2  0.18  1.0

Ba Te Br Br