data_YBrO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   30.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBrO
_chemical_formula_sum   'Y2 Br2 O2'
_cell_volume   385.72
_cell_formula_units_Z   2
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  Y4  1  0.67  0.33  0.62  1.0
  Y  Y5  1  1.0  0.0  0.71  1.0
  Br  Br0  1  0.33  0.67  0.56  1.0
  Br  Br1  1  0.33  0.67  0.78  1.0
  O  O2  1  0.0  1.0  0.64  1.0
  O  O3  1  0.67  0.33  0.69  1.0

Y Y Br Br O O 0 4 o - o 0 4 + o o 0 4 + - o 0 5 o o o 0 2 + o o 0 2 o - o 0 2 o o o 1 5 o o o 1 5 o - o 1 5 + o o 1 4 + - o 1 3 + o o 1 3 + - o 1 3 o - o 2 4 o o o 2 4 o - o 2 4 + o o 3 5 - o o 3 5 o + o 3 5 o o o 
data_YBrO
_symmetry_space_group_name_H-M   P-3m1
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   30.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   164
_chemical_formula_structural   YBrO
_chemical_formula_sum   'Y2 Br2 O2'
_cell_volume   385.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'y, x, -z'
  8  '-y, -x, z'
  9  'x-y, -y, -z'
  10  '-x+y, y, z'
  11  '-x, -x+y, -z'
  12  'x, 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  2  0.33  0.67  0.45  1.0
  Br  Br1  2  0.0  0.0  0.39  1.0
  O  O2  2  0.33  0.67  0.53  1.0
