data_Zr2SnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   130.66
_cell_angle_beta   130.66
_cell_angle_gamma   72.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SnIr
_chemical_formula_sum   'Zr2 Sn1 Ir1'
_cell_volume   79.23
_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
  Zr  Zr2  1  0.17  0.0  0.1  1.0
  Zr  Zr3  1  0.0  0.17  0.1  1.0
  Sn  Sn1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.2  1.0

data_Zr2SnIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   126.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2SnIr
_chemical_formula_sum   'Zr4 Sn2 Ir2'
_cell_volume   158.45
_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
  Zr  Zr0  4  0.41  0.41  0.93  1.0
  Sn  Sn1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.0  0.0  0.2  1.0

Zr Zr Sn Ir
Zr Zr Sn Ir 0 2 o o o 1 2 o o o 2 3 o o o 