data_CaZnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   2.84
_cell_angle_alpha   104.2
_cell_angle_beta   104.2
_cell_angle_gamma   115.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnIr2
_chemical_formula_sum   'Ca1 Zn1 Ir2'
_cell_volume   65.99
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.87  0.0  0.0  1.0
  Ir  Ir1  1  0.78  0.28  0.26  1.0
  Ir  Ir2  1  0.78  0.72  0.26  1.0

data_CaZnIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.1
_cell_length_c   5.39
_cell_angle_alpha   117.58
_cell_angle_beta   104.2
_cell_angle_gamma   92.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnIr2
_chemical_formula_sum   'Ca1 Zn1 Ir2'
_cell_volume   65.99
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  -0.0  0.0  0.87  1.0
  Ir  Ir2  1  0.54  0.28  0.06  1.0
  Ir  Ir3  1  0.98  0.72  0.5  1.0

Ca Zn Ir Ir