data_Zn2SiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.63
_cell_angle_alpha   98.81
_cell_angle_beta   98.81
_cell_angle_gamma   37.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2SiIr
_chemical_formula_sum   'Zn2 Si1 Ir1'
_cell_volume   57.11
_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  0.81  0.0  0.47  1.0
  Zn  Zn3  1  0.53  0.0  0.49  1.0
  Si  Si1  1  0.29  0.0  0.34  1.0
  Ir  Ir0  1  0.86  0.0  0.13  1.0

data_Zn2SiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.52
_cell_length_c   4.63
_cell_angle_alpha   98.81
_cell_angle_beta   90.0
_cell_angle_gamma   108.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2SiIr
_chemical_formula_sum   'Zn2 Si1 Ir1'
_cell_volume   57.11
_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  0.19  0.53  1.0
  Zn  Zn1  1  0.0  0.47  0.51  1.0
  Si  Si2  1  0.0  0.71  0.66  1.0
  Ir  Ir3  1  0.0  0.14  0.87  1.0

Zn Zn Si Ir
Zn Zn Si Ir 0 1 o o o 0 3 o o o 1 2 o o o 