data_ZnSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSi2
_chemical_formula_sum   'Zn3 Si6'
_cell_volume   195.56
_cell_formula_units_Z   3
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  Zn6  1  0.0  0.0  0.0  1.0
  Zn  Zn7  1  0.0  0.68  0.78  1.0
  Zn  Zn8  1  0.18  0.84  0.78  1.0
  Si  Si0  1  0.82  0.42  0.69  1.0
  Si  Si1  1  0.72  0.0  0.69  1.0
  Si  Si2  1  0.64  0.09  0.69  1.0
  Si  Si3  1  0.18  0.42  0.88  1.0
  Si  Si4  1  0.64  0.0  0.88  1.0
  Si  Si5  1  0.36  0.09  0.88  1.0

data_ZnSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.57
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSi2
_chemical_formula_sum   'Zn3 Si6'
_cell_volume   195.56
_cell_formula_units_Z   3
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
  Zn  Zn1  1  0.78  0.0  0.68  1.0
  Zn  Zn2  1  0.78  0.18  0.84  1.0
  Si  Si3  1  0.69  0.64  0.09  1.0
  Si  Si4  1  0.69  0.72  0.0  1.0
  Si  Si5  1  0.69  0.82  0.42  1.0
  Si  Si6  1  0.88  0.18  0.42  1.0
  Si  Si7  1  0.88  0.36  0.09  1.0
  Si  Si8  1  0.88  0.64  0.0  1.0

Zn Zn Zn Si Si Si Si Si Si
Zn Zn Zn Si Si Si Si Si Si 0 6 o o - 0 7 - o - 0 4 - o - 0 2 o - - 0 1 o - - 0 8 o o - 1 2 o o o 1 3 - o o 1 6 o o o 2 6 o o o 2 8 o + o 3 5 o o o 3 6 + o o 4 5 o o o 4 6 + o o 4 7 o o o 5 7 o o o 6 8 o o o 