data_Y2BiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   6.52
_cell_length_c   6.52
_cell_angle_alpha   37.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2BiBr
_chemical_formula_sum   'Y2 Bi1 Br1'
_cell_volume   115.1
_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  0.29  1.0
  Y  Y3  1  0.23  0.0  0.3  1.0
  Bi  Bi0  1  0.23  0.0  0.91  1.0
  Br  Br1  1  0.0  0.0  0.04  1.0

data_Y2BiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   4.46
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   108.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2BiBr
_chemical_formula_sum   'Y2 Bi1 Br1'
_cell_volume   115.1
_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  0.7  0.23  0.7  1.0
  Y  Y1  1  0.71  0.0  0.71  1.0
  Bi  Bi2  1  0.09  0.23  0.09  1.0
  Br  Br3  1  0.96  0.0  0.96  1.0

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