data_BaY2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.3
_cell_length_b   7.3
_cell_length_c   7.3
_cell_angle_alpha   151.23
_cell_angle_beta   132.25
_cell_angle_gamma   56.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Br
_chemical_formula_sum   'Ba1 Y2 Br1'
_cell_volume   137.68
_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  0.42  1.0
  Y  Y2  1  0.81  0.0  0.73  1.0
  Y  Y3  1  0.0  0.95  0.7  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BaY2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   5.91
_cell_length_c   7.3
_cell_angle_alpha   113.88
_cell_angle_beta   104.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Br
_chemical_formula_sum   'Ba1 Y2 Br1'
_cell_volume   137.68
_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  0.58  0.58  0.58  1.0
  Y  Y1  1  0.09  0.27  0.09  1.0
  Y  Y2  1  0.3  0.26  0.26  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ba Y Y Br