data_BaAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   135.41
_cell_angle_beta   107.52
_cell_angle_gamma   89.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAs2Ir
_chemical_formula_sum   'Ba1 As2 Ir1'
_cell_volume   104.12
_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  Ba2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.07  0.0  0.57  1.0
  As  As1  1  0.0  0.23  0.32  1.0
  Ir  Ir3  1  0.0  0.0  0.89  1.0

data_BaAs2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   72.48
_cell_angle_beta   67.7
_cell_angle_gamma   67.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAs2Ir
_chemical_formula_sum   'Ba1 As2 Ir1'
_cell_volume   104.12
_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
  As  As1  1  0.32  0.0  0.91  1.0
  As  As2  1  0.5  0.07  0.43  1.0
  Ir  Ir3  1  0.89  -0.0  0.11  1.0

Ba As As Ir