data_BaRe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   2.83
_cell_angle_alpha   99.29
_cell_angle_beta   99.29
_cell_angle_gamma   122.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2Ir
_chemical_formula_sum   'Ba1 Re2 Ir1'
_cell_volume   76.32
_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  0.0  0.0  1.0
  Re  Re2  1  0.93  0.45  0.33  1.0
  Re  Re3  1  0.93  0.55  0.33  1.0
  Ir  Ir1  1  0.81  0.0  0.0  1.0

data_BaRe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   5.38
_cell_length_c   5.82
_cell_angle_alpha   114.79
_cell_angle_beta   99.29
_cell_angle_gamma   100.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2Ir
_chemical_formula_sum   'Ba1 Re2 Ir1'
_cell_volume   76.32
_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  0.0  0.0  1.0
  Re  Re1  1  0.79  0.45  0.38  1.0
  Re  Re2  1  0.88  0.55  0.48  1.0
  Ir  Ir3  1  0.0  0.0  0.81  1.0

Ba Re Re Ir