data_BaVBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   4.23
_cell_angle_alpha   106.48
_cell_angle_beta   106.48
_cell_angle_gamma   101.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaVBr2
_chemical_formula_sum   'Ba1 V1 Br2'
_cell_volume   131.8
_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  0.78  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.94  0.69  0.89  1.0
  Br  Br2  1  0.94  0.31  0.89  1.0

data_BaVBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   101.49
_cell_angle_beta   106.48
_cell_angle_gamma   106.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaVBr2
_chemical_formula_sum   'Ba1 V1 Br2'
_cell_volume   131.8
_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  0.78  0.0  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.89  0.94  0.31  1.0
  Br  Br3  1  0.89  0.94  0.69  1.0

Ba V Br Br