data_Zn2GeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   131.21
_cell_angle_beta   131.21
_cell_angle_gamma   71.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2GeIr
_chemical_formula_sum   'Zn2 Ge1 Ir1'
_cell_volume   58.85
_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
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.96  0.0  0.92  1.0
  Ge  Ge0  1  0.0  0.0  0.84  1.0
  Ir  Ir1  1  0.0  0.96  0.92  1.0

data_Zn2GeIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   4.74
_cell_angle_alpha   114.39
_cell_angle_beta   114.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2GeIr
_chemical_formula_sum   'Zn2 Ge1 Ir1'
_cell_volume   58.85
_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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.92  0.97  0.97  1.0
  Ge  Ge2  1  0.84  0.84  0.84  1.0
  Ir  Ir3  1  0.97  0.92  0.97  1.0

Zn Zn Ge Ir
Zn Zn Ge Ir 0 1 - o - 0 3 o - - 1 3 + - o 1 2 + o o 2 3 o - o 