data_Co2SnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   130.58
_cell_angle_beta   130.58
_cell_angle_gamma   72.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2SnIr
_chemical_formula_sum   'Co2 Sn1 Ir1'
_cell_volume   56.53
_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
  Co  Co0  1  0.0  0.94  0.87  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.0  0.0  0.75  1.0
  Ir  Ir2  1  0.94  0.0  0.87  1.0

data_Co2SnIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   4.65
_cell_angle_alpha   114.71
_cell_angle_beta   114.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2SnIr
_chemical_formula_sum   'Co2 Sn1 Ir1'
_cell_volume   56.53
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.93  0.87  0.93  1.0
  Sn  Sn2  1  0.75  0.75  0.75  1.0
  Ir  Ir3  1  0.87  0.93  0.93  1.0

Co Co Sn Ir
Co Co Sn Ir 0 3 - + o 0 1 o + + 0 2 o + o 1 3 - o - 2 3 - o o 