data_LuBrO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   25.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuBrO
_chemical_formula_sum   'Lu2 Br2 O2'
_cell_volume   355.85
_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
  Lu  Lu2  1  0.5  0.0  0.06  1.0
  Lu  Lu3  1  0.0  0.5  0.15  1.0
  Br  Br0  1  0.0  0.5  1.0  1.0
  Br  Br1  1  0.5  0.0  0.22  1.0
  O  O4  1  0.5  0.5  0.11  1.0
  O  O5  1  0.0  0.0  0.11  1.0

Lu Lu Br Br O O 0 5 o o o 0 5 + o o 0 4 o - o 0 4 o o o 0 2 + o - 0 2 + - - 0 2 o o - 0 2 o - - 1 4 - o o 1 4 o o o 1 5 o o o 1 5 o + o 1 3 o + o 1 3 o o o 1 3 - + o 1 3 - o o 2 4 - o + 2 4 o o + 2 2 + o o 2 2 o + o 2 5 o o + 2 5 o + + 3 5 o o o 3 5 + o o 3 3 + o o 3 3 o + o 3 4 o - o 3 4 o o o 
data_LuBrO
_symmetry_space_group_name_H-M   P4/nmm
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   25.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   129
_chemical_formula_structural   LuBrO
_chemical_formula_sum   'Lu2 Br2 O2'
_cell_volume   355.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y+1/2, x+1/2, z'
  3  '-x, -y, z'
  4  'y+1/2, -x+1/2, z'
  5  'x+1/2, -y+1/2, -z'
  6  '-y, -x, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'y, x, -z'
  9  '-x+1/2, -y+1/2, -z'
  10  'y, -x, -z'
  11  'x+1/2, y+1/2, -z'
  12  '-y, x, -z'
  13  '-x, y, z'
  14  'y+1/2, x+1/2, z'
  15  'x, -y, z'
  16  '-y+1/2, -x+1/2, 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
  Lu  Lu0  2  0.0  0.5  0.04  1.0
  Br  Br1  2  0.0  0.5  0.89  1.0
  O  O2  2  0.0  0.0  0.0  1.0
