data_YCd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   4.94
_cell_angle_alpha   110.37
_cell_angle_beta   110.37
_cell_angle_gamma   29.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCd2Br
_chemical_formula_sum   'Y1 Cd2 Br1'
_cell_volume   105.32
_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  0.75  0.0  0.3  1.0
  Cd  Cd1  1  0.73  0.0  0.35  1.0
  Cd  Cd2  1  0.78  0.0  0.25  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_YCd2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.94
_cell_length_c   6.86
_cell_angle_alpha   110.37
_cell_angle_beta   104.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCd2Br
_chemical_formula_sum   'Y1 Cd2 Br1'
_cell_volume   105.32
_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  0.3  0.75  1.0
  Cd  Cd1  1  0.0  0.25  0.78  1.0
  Cd  Cd2  1  0.0  0.35  0.73  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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