data_CaP2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   5.22
_cell_angle_alpha   105.03
_cell_angle_beta   105.03
_cell_angle_gamma   44.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP2Ir
_chemical_formula_sum   'Ca1 P2 Ir1'
_cell_volume   75.05
_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
  Ca  Ca0  1  0.48  0.0  0.59  1.0
  P  P2  1  0.01  0.0  0.14  1.0
  P  P3  1  0.11  0.0  0.24  1.0
  Ir  Ir1  1  0.03  0.0  0.54  1.0

data_CaP2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.62
_cell_length_c   5.22
_cell_angle_alpha   105.03
_cell_angle_beta   90.0
_cell_angle_gamma   112.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP2Ir
_chemical_formula_sum   'Ca1 P2 Ir1'
_cell_volume   75.05
_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
  Ca  Ca0  1  0.0  0.52  0.41  1.0
  P  P1  1  0.0  0.89  0.76  1.0
  P  P2  1  0.0  0.99  0.86  1.0
  Ir  Ir3  1  0.0  0.97  0.46  1.0

Ca P P Ir