data_LuTiClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   9.68
_cell_angle_alpha   105.61
_cell_angle_beta   105.61
_cell_angle_gamma   42.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuTiClO3
_chemical_formula_sum   'Lu2 Ti2 Cl2 O6'
_cell_volume   176.22
_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  Lu0  1  0.55  0.0  0.89  1.0
  Lu  Lu1  1  0.49  0.0  0.37  1.0
  Ti  Ti2  1  0.96  0.0  0.95  1.0
  Ti  Ti3  1  0.09  0.0  0.31  1.0
  Cl  Cl4  1  0.53  0.0  0.86  1.0
  Cl  Cl5  1  0.52  0.0  0.4  1.0
  O  O6  1  0.82  0.0  0.28  1.0
  O  O7  1  0.23  0.0  0.98  1.0
  O  O8  1  0.68  0.0  0.26  1.0
  O  O9  1  0.37  0.0  0.0  1.0
  O  O10  1  0.02  0.0  0.81  1.0
  O  O11  1  0.02  0.0  0.45  1.0

data_LuTiClO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.87
_cell_length_b   5.29
_cell_length_c   9.68
_cell_angle_alpha   105.61
_cell_angle_beta   90.0
_cell_angle_gamma   111.44
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LuTiClO3
_chemical_formula_sum   'Lu2 Ti2 Cl2 O6'
_cell_volume   176.22
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Lu0  2  0.0  0.03  0.26  1.0
  Ti  Ti1  2  0.0  0.43  0.32  1.0
  Cl  Cl2  2  0.0  0.0  0.23  1.0
  O  O3  2  0.0  0.16  0.63  1.0
  O  O4  2  0.0  0.29  0.65  1.0
  O  O5  2  0.0  0.5  0.82  1.0

Lu Lu Ti Ti Cl Cl O O O O O O
Lu Lu Ti Ti Cl Cl O O O O O O 0 4 o o o 1 5 o o o 2 10 + o o 2 7 + o o 3 11 o o o 3 6 - o o 6 8 o o o 6 11 + o o 7 9 o o + 7 10 o o o 