data_Ba2MnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   129.95
_cell_angle_beta   129.95
_cell_angle_gamma   73.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MnIr
_chemical_formula_sum   'Ba2 Mn1 Ir1'
_cell_volume   115.03
_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  0.48  0.0  0.35  1.0
  Ba  Ba1  1  0.0  0.0  0.69  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.48  0.35  1.0

data_Ba2MnIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   5.85
_cell_angle_alpha   115.02
_cell_angle_beta   115.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MnIr
_chemical_formula_sum   'Ba2 Mn1 Ir1'
_cell_volume   115.03
_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  0.0  0.31  1.0
  Ba  Ba1  1  0.65  0.0  0.13  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.13  0.48  0.13  1.0

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