data_YPbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   5.85
_cell_angle_alpha   103.78
_cell_angle_beta   103.78
_cell_angle_gamma   31.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YPbBr2
_chemical_formula_sum   'Y1 Pb1 Br2'
_cell_volume   131.94
_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  Y3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.68  0.0  0.83  1.0
  Br  Br0  1  0.02  0.0  0.5  1.0
  Br  Br1  1  0.34  0.0  0.17  1.0

data_YPbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   5.85
_cell_length_c   6.66
_cell_angle_alpha   103.78
_cell_angle_beta   105.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YPbBr2
_chemical_formula_sum   'Y1 Pb1 Br2'
_cell_volume   131.94
_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  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.83  0.68  1.0
  Br  Br2  1  0.0  0.17  0.34  1.0
  Br  Br3  1  0.0  0.5  0.02  1.0

Y Pb Br Br
Y Pb Br Br 0 1 - o - 0 3 o o o 0 2 o o o 0 2 o o - 1 2 + o o 2 2 + - o 2 3 o o o 