data_TaPIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.52
_cell_angle_alpha   90.32
_cell_angle_beta   90.32
_cell_angle_gamma   33.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPIr2
_chemical_formula_sum   'Ta1 P1 Ir2'
_cell_volume   60.82
_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
  Ta  Ta3  1  0.73  0.0  0.26  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.15  0.0  0.38  1.0
  Ir  Ir1  1  0.3  0.0  0.15  1.0

data_TaPIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.52
_cell_length_c   4.95
_cell_angle_alpha   90.32
_cell_angle_beta   106.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPIr2
_chemical_formula_sum   'Ta1 P1 Ir2'
_cell_volume   60.82
_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
  Ta  Ta0  1  0.0  0.26  0.73  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.15  0.3  1.0
  Ir  Ir3  1  0.0  0.38  0.15  1.0

Ta P Ir Ir
Ta P Ir Ir 0 3 o o o 0 1 + o o 0 2 + o o 1 3 o o o 1 2 o o o 2 3 o o o 