data_ZnSi2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   4.54
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   98.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSi2Sn
_chemical_formula_sum   'Zn1 Si2 Sn1'
_cell_volume   80.87
_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  Si0  1  0.79  0.27  0.99  1.0
  Si  Si1  1  0.35  0.27  0.89  1.0
  Sn  Sn2  1  0.07  0.0  0.94  1.0

data_ZnSi2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.54
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   98.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSi2Sn
_chemical_formula_sum   'Zn1 Si2 Sn1'
_cell_volume   80.87
_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  0.0  0.0  1.0
  Si  Si1  1  0.35  0.27  0.89  1.0
  Si  Si2  1  0.79  0.27  0.99  1.0
  Sn  Sn3  1  0.07  0.0  0.94  1.0

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