data_Y2ZnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   3.58
_cell_length_c   8.19
_cell_angle_alpha   90.0
_cell_angle_beta   92.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ZnBr
_chemical_formula_sum   'Y2 Zn1 Br1'
_cell_volume   105.67
_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  Y1  1  0.46  0.79  0.48  1.0
  Y  Y2  1  0.79  0.79  0.71  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.62  0.0  0.09  1.0

data_Y2ZnBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   3.6
_cell_length_c   8.19
_cell_angle_alpha   92.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ZnBr
_chemical_formula_sum   'Y2 Zn1 Br1'
_cell_volume   105.67
_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  0.21  0.21  0.29  1.0
  Y  Y1  1  0.21  0.54  0.52  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.38  0.91  1.0

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