data_ZrGe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   138.61
_cell_angle_beta   136.98
_cell_angle_gamma   61.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGe2Ir
_chemical_formula_sum   'Zr1 Ge2 Ir1'
_cell_volume   68.61
_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
  Zr  Zr3  1  0.0  0.0  0.82  1.0
  Ge  Ge0  1  0.89  0.0  0.06  1.0
  Ge  Ge1  1  0.0  0.0  0.53  1.0
  Ir  Ir2  1  0.89  0.0  0.42  1.0

data_ZrGe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   3.93
_cell_length_c   5.36
_cell_angle_alpha   111.51
_cell_angle_beta   110.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGe2Ir
_chemical_formula_sum   'Zr1 Ge2 Ir1'
_cell_volume   68.61
_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
  Zr  Zr0  1  0.0  0.82  0.82  1.0
  Ge  Ge1  1  0.0  0.06  0.17  1.0
  Ge  Ge2  1  0.0  0.53  0.53  1.0
  Ir  Ir3  1  0.0  0.42  0.53  1.0

Zr Ge Ge Ir