data_LaZnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   134.86
_cell_angle_beta   134.86
_cell_angle_gamma   65.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZnIr2
_chemical_formula_sum   'La1 Zn1 Ir2'
_cell_volume   74.12
_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
  La  La2  1  0.0  0.04  0.23  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.04  0.0  0.23  1.0
  Ir  Ir1  1  0.0  0.0  0.46  1.0

data_LaZnIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   5.31
_cell_angle_alpha   112.57
_cell_angle_beta   112.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZnIr2
_chemical_formula_sum   'La1 Zn1 Ir2'
_cell_volume   74.12
_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
  La  La0  1  0.81  0.04  0.81  1.0
  Zn  Zn1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.54  0.0  0.54  1.0
  Ir  Ir3  1  0.77  0.0  0.81  1.0

La Zn Ir Ir
La Zn Ir Ir 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 2 3 o o o 