data_BaZrIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   121.21
_cell_angle_beta   121.21
_cell_angle_gamma   87.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrIr2
_chemical_formula_sum   'Ba1 Zr1 Ir2'
_cell_volume   86.65
_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  0.6  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.45  0.8  1.0
  Ir  Ir2  1  0.45  0.0  0.8  1.0

data_BaZrIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   133.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaZrIr2
_chemical_formula_sum   'Ba2 Zr2 Ir4'
_cell_volume   173.29
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.6  1.0
  Zr  Zr1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  4  0.27  0.27  0.35  1.0

Ba Zr Ir Ir