data_Ba2YIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   9.71
_cell_length_c   9.71
_cell_angle_alpha   25.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YIr
_chemical_formula_sum   'Ba2 Y1 Ir1'
_cell_volume   156.08
_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  0.95  0.0  0.41  1.0
  Ba  Ba1  1  0.0  0.0  0.19  1.0
  Y  Y3  1  0.0  0.0  0.64  1.0
  Ir  Ir2  1  0.95  0.0  0.56  1.0

data_Ba2YIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   4.22
_cell_length_c   9.71
_cell_angle_alpha   102.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YIr
_chemical_formula_sum   'Ba2 Y1 Ir1'
_cell_volume   156.08
_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  0.19  0.19  1.0
  Ba  Ba1  1  0.05  0.41  0.41  1.0
  Y  Y2  1  0.0  0.64  0.64  1.0
  Ir  Ir3  1  0.05  0.56  0.56  1.0

Ba Ba Y Ir