data_Y2BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   133.36
_cell_angle_beta   110.54
_cell_angle_gamma   87.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2BBr
_chemical_formula_sum   'Y2 B1 Br1'
_cell_volume   90.25
_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
  Y  Y2  1  0.05  0.0  0.69  1.0
  Y  Y3  1  0.0  0.95  0.04  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.73  1.0

data_Y2BBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   69.46
_cell_angle_beta   66.68
_cell_angle_gamma   66.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2BBr
_chemical_formula_sum   'Y2 B1 Br1'
_cell_volume   90.25
_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
  Y  Y0  1  0.0  0.95  0.69  1.0
  Y  Y1  1  0.95  0.0  0.09  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.0  0.73  1.0

Y Y B Br
Y Y B Br 0 3 o o o 1 2 o + o 