data_Lu2Si5Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.1
_cell_length_b   8.1
_cell_length_c   8.1
_cell_angle_alpha   103.53
_cell_angle_beta   91.14
_cell_angle_gamma   138.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2Si5Ir3
_chemical_formula_sum   'Lu4 Si10 Ir6'
_cell_volume   328.1
_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  Lu6  1  0.28  0.18  0.89  1.0
  Lu  Lu7  1  0.29  0.49  0.89  1.0
  Lu  Lu8  1  0.72  0.18  0.0  1.0
  Lu  Lu9  1  0.73  0.49  0.0  1.0
  Si  Si10  1  0.0  0.0  0.33  1.0
  Si  Si11  1  0.0  0.0  0.44  1.0
  Si  Si12  1  0.45  0.8  0.89  1.0
  Si  Si13  1  0.01  0.44  0.44  1.0
  Si  Si14  1  0.0  0.11  0.44  1.0
  Si  Si15  1  0.45  0.2  0.0  1.0
  Si  Si16  1  0.56  0.47  0.89  1.0
  Si  Si17  1  0.01  0.56  0.44  1.0
  Si  Si18  1  0.0  0.23  0.44  1.0
  Si  Si19  1  0.56  0.87  0.0  1.0
  Ir  Ir0  1  0.83  0.59  0.89  1.0
  Ir  Ir1  1  0.17  0.59  0.0  1.0
  Ir  Ir2  1  0.01  0.0  0.44  1.0
  Ir  Ir3  1  0.0  0.67  0.44  1.0
  Ir  Ir4  1  0.85  0.08  0.89  1.0
  Ir  Ir5  1  0.18  0.08  0.0  1.0

data_Lu2Si5Ir3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.77
_cell_length_b   8.1
_cell_length_c   8.1
_cell_angle_alpha   76.47
_cell_angle_beta   69.13
_cell_angle_gamma   69.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2Si5Ir3
_chemical_formula_sum   'Lu4 Si10 Ir6'
_cell_volume   328.1
_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  0.18  -0.0  0.54  1.0
  Lu  Lu1  1  0.3  0.89  0.1  1.0
  Lu  Lu2  1  0.49  -0.0  0.24  1.0
  Lu  Lu3  1  0.6  0.89  0.8  1.0
  Si  Si4  1  0.12  0.44  0.45  1.0
  Si  Si5  1  0.2  -0.0  0.25  1.0
  Si  Si6  1  0.56  0.44  0.0  1.0
  Si  Si7  1  0.58  0.89  0.09  1.0
  Si  Si8  1  0.67  0.44  0.89  1.0
  Si  Si9  1  0.67  0.33  0.0  1.0
  Si  Si10  1  0.79  0.44  0.77  1.0
  Si  Si11  1  0.87  -0.0  0.69  1.0
  Si  Si12  1  0.91  0.89  0.65  1.0
  Si  Si13  1  1.0  0.44  0.57  1.0
  Ir  Ir14  1  0.08  -0.0  0.1  1.0
  Ir  Ir15  1  0.2  0.89  0.76  1.0
  Ir  Ir16  1  0.23  0.44  0.33  1.0
  Ir  Ir17  1  0.56  0.44  0.01  1.0
  Ir  Ir18  1  0.59  -0.0  0.58  1.0
  Ir  Ir19  1  0.7  0.89  0.25  1.0

Lu Lu Lu Lu Si Si Si Si Si Si Si Si Si Si Ir Ir Ir Ir Ir Ir
Lu Lu Lu Lu Si Si Si Si Si Si Si Si Si Si Ir Ir Ir Ir Ir Ir 0 19 o o + 0 9 o o + 0 10 o o o 1 6 o o o 1 15 o o + 1 13 o o + 2 18 o o - 2 6 o - - 2 13 o - o 3 14 o o - 3 9 o o o 3 10 o o - 4 16 o o o 4 5 o o o 5 16 o o o 5 8 o o o 6 13 o o + 6 15 o o + 6 18 o + o 7 11 o o o 8 12 o o o 8 16 o o o 9 19 o o o 10 14 o o o 11 17 o o o 13 15 o o o 13 18 o + - 