data_BaZr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   6.21
_cell_angle_alpha   107.5
_cell_angle_beta   107.5
_cell_angle_gamma   38.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Ir
_chemical_formula_sum   'Ba1 Zr2 Ir1'
_cell_volume   112.33
_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
  Zr  Zr2  1  0.7  0.0  0.76  1.0
  Zr  Zr3  1  0.79  0.0  0.13  1.0
  Ir  Ir1  1  0.24  0.0  0.94  1.0

data_BaZr2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   5.54
_cell_length_c   6.21
_cell_angle_alpha   107.5
_cell_angle_beta   90.0
_cell_angle_gamma   109.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Ir
_chemical_formula_sum   'Ba1 Zr2 Ir1'
_cell_volume   112.33
_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
  Zr  Zr1  1  0.0  0.21  0.87  1.0
  Zr  Zr2  1  0.0  0.3  0.24  1.0
  Ir  Ir3  1  0.0  0.76  0.06  1.0

Ba Zr Zr Ir