data_Ba2MnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   6.91
_cell_angle_alpha   146.28
_cell_angle_beta   136.65
_cell_angle_gamma   56.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MnIr
_chemical_formula_sum   'Ba2 Mn1 Ir1'
_cell_volume   124.89
_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  0.55  0.85  1.0
  Ba  Ba1  1  0.0  0.0  0.13  1.0
  Mn  Mn3  1  0.0  0.0  0.24  1.0
  Ir  Ir2  1  0.0  0.55  0.09  1.0

data_Ba2MnIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   5.11
_cell_length_c   6.91
_cell_angle_alpha   111.67
_cell_angle_beta   106.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MnIr
_chemical_formula_sum   'Ba2 Mn1 Ir1'
_cell_volume   124.89
_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  0.15  0.71  0.71  1.0
  Ba  Ba1  1  0.87  0.87  0.87  1.0
  Mn  Mn2  1  0.76  0.76  0.76  1.0
  Ir  Ir3  1  0.91  0.46  0.46  1.0

Ba Ba Mn Ir
Ba Ba Mn Ir 0 1 o + + 0 2 o + + 0 3 o o + 1 2 o o o 