data_YCuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   3.95
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   108.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCuBr2
_chemical_formula_sum   'Y1 Cu1 Br2'
_cell_volume   105.4
_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  0.1  0.97  0.71  1.0
  Cu  Cu2  1  0.42  0.0  0.42  1.0
  Br  Br0  1  0.93  0.0  0.42  1.0
  Br  Br1  1  0.82  0.97  0.85  1.0

data_YCuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.26
_cell_length_c   6.6
_cell_angle_alpha   108.41
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCuBr2
_chemical_formula_sum   'Y1 Cu1 Br2'
_cell_volume   105.4
_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  0.03  0.9  0.29  1.0
  Cu  Cu1  1  0.0  0.58  0.58  1.0
  Br  Br2  1  0.0  0.07  0.58  1.0
  Br  Br3  1  0.03  0.18  0.15  1.0

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