data_BaIrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   141.82
_cell_angle_beta   127.52
_cell_angle_gamma   66.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIrCl
_chemical_formula_sum   'Ba1 Ir1 Cl1'
_cell_volume   84.97
_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  0.3  1.0
  Ir  Ir2  1  0.0  0.0  0.91  1.0
  Cl  Cl1  1  0.0  0.0  0.51  1.0

data_BaIrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.95
_cell_length_c   5.6
_cell_angle_alpha   116.24
_cell_angle_beta   109.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIrCl
_chemical_formula_sum   'Ba1 Ir1 Cl1'
_cell_volume   84.97
_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  0.3  0.3  1.0
  Ir  Ir1  1  0.0  0.91  0.91  1.0
  Cl  Cl2  1  0.0  0.51  0.51  1.0

Ba Ir Cl