data_Ba2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   8.34
_cell_angle_alpha   107.4
_cell_angle_beta   107.4
_cell_angle_gamma   74.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiIr
_chemical_formula_sum   'Ba2 Ni1 Ir1'
_cell_volume   132.38
_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  0.6  0.0  0.01  1.0
  Ba  Ba1  1  0.95  0.0  0.72  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.43  0.0  0.87  1.0

data_Ba2NiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   8.15
_cell_angle_alpha   99.84
_cell_angle_beta   102.17
_cell_angle_gamma   105.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiIr
_chemical_formula_sum   'Ba2 Ni1 Ir1'
_cell_volume   132.38
_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  0.23  0.0  0.28  1.0
  Ba  Ba1  1  0.59  0.0  0.99  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.56  0.0  0.13  1.0

Ba Ba Ni Ir