data_BaSrIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   135.21
_cell_angle_beta   135.21
_cell_angle_gamma   65.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrIr2
_chemical_formula_sum   'Ba1 Sr1 Ir2'
_cell_volume   97.6
_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  0.46  1.0
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.92  1.0
  Ir  Ir2  1  0.0  0.23  0.46  1.0

data_BaSrIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   5.84
_cell_angle_alpha   112.4
_cell_angle_beta   112.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrIr2
_chemical_formula_sum   'Ba1 Sr1 Ir2'
_cell_volume   97.6
_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  0.54  0.0  0.77  1.0
  Sr  Sr1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.08  0.0  0.08  1.0
  Ir  Ir3  1  0.77  0.23  0.77  1.0

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