data_Cr2SiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.02
_cell_length_b   8.02
_cell_length_c   8.02
_cell_angle_alpha   19.72
_cell_angle_beta   19.72
_cell_angle_gamma   19.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2SiIr
_chemical_formula_sum   'Cr2 Si1 Ir1'
_cell_volume   51.4
_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
  Cr  Cr0  1  0.0  0.0  0.05  1.0
  Cr  Cr1  1  0.0  0.0  0.54  1.0
  Si  Si3  1  0.0  0.0  0.97  1.0
  Ir  Ir2  1  0.0  0.0  0.84  1.0

data_Cr2SiIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.76
_cell_length_b   2.75
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   101.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cr2SiIr
_chemical_formula_sum   'Cr4 Si2 Ir2'
_cell_volume   102.81
_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
  Cr  Cr0  2  -0.0  0.0  0.46  1.0
  Cr  Cr1  2  -0.0  0.0  0.95  1.0
  Si  Si2  2  -0.0  0.0  0.03  1.0
  Ir  Ir3  2  -0.0  0.0  0.16  1.0

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