data_BaBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   6.56
_cell_length_c   4.99
_cell_angle_alpha   74.47
_cell_angle_beta   62.91
_cell_angle_gamma   42.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBr2Cl
_chemical_formula_sum   'Ba1 Br2 Cl1'
_cell_volume   139.32
_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  0.96  0.02  0.86  1.0
  Br  Br1  1  0.96  0.01  0.93  1.0
  Br  Br2  1  0.0  0.01  0.93  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

data_BaBr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   6.56
_cell_angle_alpha   105.53
_cell_angle_beta   105.53
_cell_angle_gamma   107.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBr2Cl
_chemical_formula_sum   'Ba1 Br2 Cl1'
_cell_volume   139.32
_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  0.17  0.98  0.02  1.0
  Br  Br1  1  0.06  0.99  0.99  1.0
  Br  Br2  1  0.1  0.99  0.03  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ba Br Br Cl