data_BaTaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   6.69
_cell_angle_alpha   37.44
_cell_angle_beta   37.44
_cell_angle_gamma   37.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaIr2
_chemical_formula_sum   'Ba1 Ta1 Ir2'
_cell_volume   99.22
_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
  Ta  Ta3  1  0.0  0.0  0.32  1.0
  Ir  Ir1  1  0.0  0.0  0.75  1.0
  Ir  Ir2  1  0.0  0.0  0.89  1.0

data_BaTaIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.44
_cell_length_b   4.29
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   111.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTaIr2
_chemical_formula_sum   'Ba2 Ta2 Ir4'
_cell_volume   198.43
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.0  0.0  0.68  1.0
  Ir  Ir2  2  0.0  0.0  0.11  1.0
  Ir  Ir3  2  0.0  0.0  0.25  1.0

Ba Ta Ir Ir
Ba Ta Ir Ir 0 3 o o - 0 1 o o o 2 3 o o o 