data_ZnSi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSi2Ir
_chemical_formula_sum   'Zn1 Si2 Ir1'
_cell_volume   60.01
_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  Zn3  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.39  0.0  0.45  1.0
  Si  Si2  1  0.39  0.0  0.31  1.0
  Ir  Ir0  1  0.0  0.0  0.38  1.0

data_ZnSi2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.83
_cell_length_b   4.84
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnSi2Ir
_chemical_formula_sum   'Zn2 Si4 Ir2'
_cell_volume   120.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Si  Si1  2  0.11  0.5  0.55  1.0
  Si  Si2  2  0.11  0.5  0.69  1.0
  Ir  Ir3  2  0.0  0.0  0.62  1.0

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