data_LuB2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuB2C
_chemical_formula_sum   'Lu8 B16 C8'
_cell_volume   326.31
_cell_formula_units_Z   8
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  0.08  0.45  0.4  1.0
  Lu  Lu1  1  0.29  0.08  0.8  1.0
  Lu  Lu2  1  0.45  0.65  0.8  1.0
  Lu  Lu3  1  0.65  0.29  0.4  1.0
  Lu  Lu4  1  0.65  0.29  0.8  1.0
  Lu  Lu5  1  0.45  0.65  0.4  1.0
  Lu  Lu6  1  0.29  0.08  0.4  1.0
  Lu  Lu7  1  0.08  0.45  0.8  1.0
  B  B8  1  0.03  0.23  0.0  1.0
  B  B9  1  0.6  0.4  0.6  1.0
  B  B10  1  0.7  0.5  0.0  1.0
  B  B11  1  0.34  0.6  0.0  1.0
  B  B12  1  0.4  0.14  0.0  1.0
  B  B13  1  0.23  0.7  0.6  1.0
  B  B14  1  0.5  0.03  0.6  1.0
  B  B15  1  0.14  0.34  0.6  1.0
  B  B16  1  0.65  1.0  0.0  1.0
  B  B17  1  0.74  0.65  0.6  1.0
  B  B18  1  1.0  0.08  0.6  1.0
  B  B19  1  0.02  0.11  0.0  1.0
  B  B20  1  0.71  0.63  0.0  1.0
  B  B21  1  0.08  0.74  0.0  1.0
  B  B22  1  0.63  0.02  0.6  1.0
  B  B23  1  0.11  0.71  0.6  1.0
  C  C24  1  0.2  0.27  0.6  1.0
  C  C25  1  0.56  0.1  0.6  1.0
  C  C26  1  0.17  0.64  0.6  1.0
  C  C27  1  0.46  0.2  0.0  1.0
  C  C28  1  0.27  0.54  0.0  1.0
  C  C29  1  0.64  0.56  0.0  1.0
  C  C30  1  0.54  0.46  0.6  1.0
  C  C31  1  0.1  0.17  0.0  1.0

data_LuB2C
_symmetry_space_group_name_H-M   P2
_cell_length_a   6.73
_cell_length_b   7.2
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   LuB2C
_chemical_formula_sum   'Lu8 B16 C8'
_cell_volume   326.31
_cell_formula_units_Z   8
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  0.08  0.6  0.29  1.0
  Lu  Lu1  2  0.08  0.2  0.29  1.0
  Lu  Lu2  2  0.29  0.2  0.92  1.0
  Lu  Lu3  2  0.29  0.6  0.92  1.0
  B  B4  2  0.03  0.0  0.77  1.0
  B  B5  2  0.14  0.4  0.66  1.0
  B  B6  2  0.23  0.4  0.03  1.0
  B  B7  2  0.26  0.4  0.65  1.0
  B  B8  2  0.29  0.0  0.63  1.0
  B  B9  2  0.34  0.0  0.14  1.0
  B  B10  2  0.35  0.0  0.26  1.0
  B  B11  2  0.37  0.4  0.29  1.0
  C  C12  2  0.1  0.0  0.83  1.0
  C  C13  2  0.17  0.4  0.1  1.0
  C  C14  2  0.2  0.4  0.73  1.0
  C  C15  2  0.27  0.0  0.2  1.0

Lu Lu Lu Lu Lu Lu Lu Lu B B B B B B B B B B B B B B B B C C C C C C C C
Lu Lu Lu Lu Lu Lu Lu Lu B B B B B B B B B B B B B B B B C C C C C C C C 0 24 o o o 0 15 o o o 0 26 o o o 1 24 o o o 1 31 o o + 1 14 o o o 1 12 o o + 1 27 o o + 2 28 o o + 2 11 o o + 2 13 o o o 2 30 o o o 2 29 o o + 3 25 o o o 3 30 o o o 3 9 o o o 4 25 o o o 4 27 o o + 4 30 o o o 4 9 o o o 4 10 o o + 5 26 o o o 5 13 o o o 5 30 o o o 5 17 o o o 5 9 o o o 6 24 o o o 6 15 o o o 6 18 - o o 6 14 o o o 6 25 o o o 7 8 o o + 7 24 o o o 7 15 o o o 7 26 o o o 7 28 o o + 8 31 o o o 9 30 o o o 9 17 o o o 10 29 o o o 11 28 o o o 11 21 o o o 12 27 o o o 12 16 o - o 13 26 o o o 14 25 o o o 15 24 o o o 15 18 - o o 16 27 o + o 17 30 o o o 18 24 + o o 19 31 o o o 20 29 o o o 21 28 o o o 22 25 o o o 23 26 o o o 