data_BaP2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   3.94
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   93.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaP2Ir
_chemical_formula_sum   'Ba1 P2 Ir1'
_cell_volume   95.86
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  P  P2  1  0.54  0.97  0.37  1.0
  P  P3  1  0.93  0.97  0.73  1.0
  Ir  Ir1  1  0.23  0.0  0.55  1.0

data_BaP2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   4.77
_cell_length_c   5.11
_cell_angle_alpha   93.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaP2Ir
_chemical_formula_sum   'Ba1 P2 Ir1'
_cell_volume   95.86
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.03  0.07  0.27  1.0
  P  P2  1  0.03  0.46  0.63  1.0
  Ir  Ir3  1  0.0  0.77  0.45  1.0

Ba P P Ir