data_Ba2AsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   8.6
_cell_angle_alpha   97.75
_cell_angle_beta   97.75
_cell_angle_gamma   45.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AsIr
_chemical_formula_sum   'Ba2 As1 Ir1'
_cell_volume   128.14
_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  Ba1  1  0.06  0.0  0.28  1.0
  Ba  Ba2  1  0.19  0.0  0.23  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.63  0.0  0.26  1.0

data_Ba2AsIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.61
_cell_length_c   8.6
_cell_angle_alpha   97.75
_cell_angle_beta   90.0
_cell_angle_gamma   112.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AsIr
_chemical_formula_sum   'Ba2 As1 Ir1'
_cell_volume   128.14
_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  0.81  0.77  1.0
  Ba  Ba1  1  0.0  0.94  0.72  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.37  0.74  1.0

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