data_Sr2PIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57
_cell_length_b   8.57
_cell_length_c   8.57
_cell_angle_alpha   27.97
_cell_angle_beta   27.97
_cell_angle_gamma   27.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2PIr
_chemical_formula_sum   'Sr2 P1 Ir1'
_cell_volume   122.44
_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
  Sr  Sr2  1  0.0  0.0  0.99  1.0
  Sr  Sr3  1  0.0  0.0  0.19  1.0
  P  P1  1  0.0  0.0  0.57  1.0
  Ir  Ir0  1  0.0  0.0  0.31  1.0

data_Sr2PIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.18
_cell_length_b   4.14
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   106.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2PIr
_chemical_formula_sum   'Sr4 P2 Ir2'
_cell_volume   244.89
_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
  Sr  Sr0  2  0.0  0.0  0.01  1.0
  Sr  Sr1  2  0.0  0.0  0.81  1.0
  P  P2  2  0.0  0.0  0.43  1.0
  Ir  Ir3  2  0.0  0.0  0.69  1.0

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