data_BaAsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   132.75
_cell_angle_beta   120.61
_cell_angle_gamma   79.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAsBr2
_chemical_formula_sum   'Ba1 As1 Br2'
_cell_volume   122.83
_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  Ba1  1  0.0  0.0  0.51  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.35  0.0  0.73  1.0
  Br  Br3  1  0.0  0.9  0.78  1.0

data_BaAsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   5.8
_cell_length_c   5.85
_cell_angle_alpha   119.7
_cell_angle_beta   113.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAsBr2
_chemical_formula_sum   'Ba1 As1 Br2'
_cell_volume   122.83
_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  0.51  0.51  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.73  0.39  1.0
  Br  Br3  1  0.1  0.88  0.88  1.0

Ba As Br Br