data_Ba2ZrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   120.76
_cell_angle_beta   120.76
_cell_angle_gamma   88.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrIr
_chemical_formula_sum   'Ba2 Zr1 Ir1'
_cell_volume   111.18
_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  0.68  0.0  0.94  1.0
  Ba  Ba1  1  0.0  0.0  0.88  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.68  0.94  1.0

data_Ba2ZrIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.42
_cell_angle_alpha   119.62
_cell_angle_beta   119.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrIr
_chemical_formula_sum   'Ba2 Zr1 Ir1'
_cell_volume   111.18
_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  0.88  0.88  0.88  1.0
  Ba  Ba1  1  0.94  0.26  0.26  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.26  0.94  0.26  1.0

Ba Ba Zr Ir