data_ZnSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   2.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSi3
_chemical_formula_sum   'Zn1 Si3'
_cell_volume   60.08
_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  0.8  0.0  0.0  1.0
  Si  Si0  1  0.4  0.03  0.36  1.0
  Si  Si1  1  0.4  0.97  0.36  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_ZnSi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   109.35
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSi3
_chemical_formula_sum   'Zn1 Si3'
_cell_volume   60.08
_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  0.8  0.0  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.36  0.4  0.03  1.0
  Si  Si3  1  0.36  0.4  0.97  1.0

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