data_YBBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   142.46
_cell_angle_beta   142.46
_cell_angle_gamma   54.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBBr
_chemical_formula_sum   'Y1 B1 Br1'
_cell_volume   67.7
_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  0.0  0.0  0.27  1.0
  B  B0  1  0.0  0.0  0.71  1.0
  Br  Br1  1  0.0  0.0  0.15  1.0

data_YBBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   117.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YBBr
_chemical_formula_sum   'Y2 B2 Br2'
_cell_volume   135.4
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.73  1.0
  B  B1  2  0.0  0.0  0.29  1.0
  Br  Br2  2  0.0  0.0  0.85  1.0

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