data_BaTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   126.59
_cell_angle_beta   126.59
_cell_angle_gamma   78.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTe2Br
_chemical_formula_sum   'Ba1 Te2 Br1'
_cell_volume   136.81
_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  0.71  0.33  1.0
  Te  Te2  1  0.71  0.0  0.33  1.0
  Te  Te3  1  0.0  0.0  0.66  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BaTe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   6.03
_cell_angle_alpha   116.7
_cell_angle_beta   116.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTe2Br
_chemical_formula_sum   'Ba1 Te2 Br1'
_cell_volume   136.81
_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  0.62  0.33  0.62  1.0
  Te  Te1  1  0.33  0.62  0.62  1.0
  Te  Te2  1  0.66  0.66  0.66  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ba Te Te Br