data_LaPIr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   8.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaPIr5
_chemical_formula_sum   'La1 P1 Ir5'
_cell_volume   128.35
_cell_formula_units_Z   1
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
  La  La5  1  0.0  0.0  0.12  1.0
  P  P6  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.97  0.97  0.0  1.0
  Ir  Ir1  1  0.0  0.97  0.73  1.0
  Ir  Ir2  1  0.97  0.0  0.73  1.0
  Ir  Ir3  1  0.0  0.97  0.51  1.0
  Ir  Ir4  1  0.97  0.0  0.51  1.0

data_LaPIr5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   8.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaPIr5
_chemical_formula_sum   'La2 P2 Ir10'
_cell_volume   256.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+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
  La  La0  2  0.0  0.0  0.12  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  4  0.49  0.49  0.51  1.0
  Ir  Ir3  4  0.49  0.49  0.73  1.0
  Ir  Ir4  2  0.47  0.5  0.0  1.0

La P Ir Ir Ir Ir Ir
La P Ir Ir Ir Ir Ir 0 2 - - o 0 1 o o o 1 2 - - o 3 4 - + o 5 6 - + o 