data_Zr2GeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   7.01
_cell_angle_alpha   100.82
_cell_angle_beta   100.82
_cell_angle_gamma   49.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GeIr
_chemical_formula_sum   'Zr2 Ge1 Ir1'
_cell_volume   81.03
_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  Zr2  1  0.97  0.0  0.78  1.0
  Zr  Zr3  1  0.74  0.0  0.08  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.85  0.0  0.43  1.0

data_Zr2GeIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.94
_cell_length_c   7.01
_cell_angle_alpha   100.82
_cell_angle_beta   90.0
_cell_angle_gamma   114.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GeIr
_chemical_formula_sum   'Zr2 Ge1 Ir1'
_cell_volume   81.03
_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  0.03  0.22  1.0
  Zr  Zr1  1  0.0  0.26  0.92  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.15  0.57  1.0

Zr Zr Ge Ir
Zr Zr Ge Ir 0 2 + o + 0 3 o o o 1 2 + o o 1 3 o o o 