data_Ba2NbIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   6.78
_cell_angle_alpha   146.59
_cell_angle_beta   129.53
_cell_angle_gamma   61.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NbIr
_chemical_formula_sum   'Ba2 Nb1 Ir1'
_cell_volume   130.86
_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  0.89  0.69  1.0
  Ba  Ba1  1  0.0  0.0  0.3  1.0
  Nb  Nb3  1  0.0  0.0  0.86  1.0
  Ir  Ir2  1  0.0  0.89  0.59  1.0

data_Ba2NbIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   5.78
_cell_length_c   6.78
_cell_angle_alpha   115.24
_cell_angle_beta   106.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NbIr
_chemical_formula_sum   'Ba2 Nb1 Ir1'
_cell_volume   130.86
_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  0.31  0.2  0.2  1.0
  Ba  Ba1  1  0.7  0.7  0.7  1.0
  Nb  Nb2  1  0.14  0.14  0.14  1.0
  Ir  Ir3  1  0.41  0.3  0.3  1.0

Ba Ba Nb Ir
Ba Ba Nb Ir 0 2 o + o 0 3 o o o 0 1 o + o 1 3 o - o 1 2 o o - 