data_BaSrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   6.66
_cell_angle_alpha   142.87
_cell_angle_beta   109.83
_cell_angle_gamma   82.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrBr2
_chemical_formula_sum   'Ba1 Sr1 Br2'
_cell_volume   162.87
_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  0.02  1.0
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.12  0.0  0.28  1.0
  Br  Br2  1  0.0  0.83  0.74  1.0

data_BaSrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   6.66
_cell_length_c   6.66
_cell_angle_alpha   70.17
_cell_angle_beta   71.43
_cell_angle_gamma   71.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrBr2
_chemical_formula_sum   'Ba1 Sr1 Br2'
_cell_volume   162.87
_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  0.02  1.0
  Sr  Sr1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.88  0.28  1.0
  Br  Br3  1  0.83  -0.0  0.92  1.0

Ba Sr Br Br