data_LuBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44
_cell_length_b   3.87
_cell_length_c   3.87
_cell_angle_alpha   116.17
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuBO3
_chemical_formula_sum   'Lu2 B2 O6'
_cell_volume   113.67
_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  0.0  0.0  0.85  1.0
  Lu  Lu1  1  0.22  0.0  0.85  1.0
  B  B2  1  0.33  0.86  0.51  1.0
  B  B3  1  0.11  0.14  0.51  1.0
  O  O4  1  0.6  0.13  0.04  1.0
  O  O5  1  0.85  0.87  0.04  1.0
  O  O6  1  0.38  0.87  0.04  1.0
  O  O7  1  0.07  0.13  0.04  1.0
  O  O8  1  0.33  0.26  0.28  1.0
  O  O9  1  0.11  0.74  0.28  1.0

data_LuBO3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuBO3
_chemical_formula_sum   'Lu2 B2 O6'
_cell_volume   113.67
_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  0.0  0.85  0.0  1.0
  Lu  Lu1  1  0.0  0.85  0.22  1.0
  B  B2  1  0.14  0.51  0.11  1.0
  B  B3  1  0.86  0.51  0.33  1.0
  O  O4  1  0.13  0.04  0.07  1.0
  O  O5  1  0.13  0.04  0.6  1.0
  O  O6  1  0.26  0.28  0.33  1.0
  O  O7  1  0.74  0.28  0.11  1.0
  O  O8  1  0.87  0.04  0.38  1.0
  O  O9  1  0.87  0.04  0.85  1.0

Lu Lu B B O O O O O O
Lu Lu B B O O O O O O 0 7 o o + 0 5 - - + 1 7 o o + 1 2 o - o 1 6 o - + 1 8 o o + 3 9 o - o 4 6 o - o 4 8 o o o 4 5 o - o 6 8 o + o 