data_ZrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   16.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi2
_chemical_formula_sum   'Zr8 Si16'
_cell_volume   375.54
_cell_formula_units_Z   8
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  Zr16  1  0.0  0.0  0.85  1.0
  Zr  Zr17  1  0.0  0.0  0.7  1.0
  Zr  Zr18  1  0.0  0.0  0.58  1.0
  Zr  Zr19  1  0.0  0.0  0.97  1.0
  Zr  Zr20  1  0.0  0.96  0.71  1.0
  Zr  Zr21  1  0.56  0.48  0.84  1.0
  Zr  Zr22  1  0.56  0.48  0.98  1.0
  Zr  Zr23  1  0.0  0.96  0.57  1.0
  Si  Si0  1  0.0  0.96  0.32  1.0
  Si  Si1  1  0.56  0.48  0.23  1.0
  Si  Si2  1  0.56  0.48  0.04  1.0
  Si  Si3  1  0.0  0.96  0.51  1.0
  Si  Si4  1  0.28  0.22  0.27  1.0
  Si  Si5  1  0.56  0.0  0.27  1.0
  Si  Si6  1  0.72  0.22  0.27  1.0
  Si  Si7  1  0.28  0.22  0.0  1.0
  Si  Si8  1  0.56  0.0  0.0  1.0
  Si  Si9  1  0.72  0.22  0.0  1.0
  Si  Si10  1  0.68  0.72  0.41  1.0
  Si  Si11  1  0.0  0.44  0.41  1.0
  Si  Si12  1  0.32  0.72  0.41  1.0
  Si  Si13  1  0.88  0.72  0.14  1.0
  Si  Si14  1  0.56  1.0  0.14  1.0
  Si  Si15  1  0.24  0.72  0.14  1.0

data_ZrSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   16.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi2
_chemical_formula_sum   'Zr8 Si16'
_cell_volume   375.54
_cell_formula_units_Z   8
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  Zr0  1  -0.0  0.96  0.57  1.0
  Zr  Zr1  1  -0.0  0.96  0.71  1.0
  Zr  Zr2  1  0.0  0.0  0.58  1.0
  Zr  Zr3  1  0.0  0.0  0.7  1.0
  Zr  Zr4  1  0.0  0.0  0.85  1.0
  Zr  Zr5  1  0.0  0.0  0.97  1.0
  Zr  Zr6  1  0.56  0.48  0.84  1.0
  Zr  Zr7  1  0.56  0.48  0.98  1.0
  Si  Si8  1  -0.0  0.96  0.32  1.0
  Si  Si9  1  -0.0  0.96  0.51  1.0
  Si  Si10  1  -0.0  0.44  0.41  1.0
  Si  Si11  1  0.24  0.72  0.14  1.0
  Si  Si12  1  0.28  0.22  0.0  1.0
  Si  Si13  1  0.28  0.22  0.27  1.0
  Si  Si14  1  0.32  0.72  0.41  1.0
  Si  Si15  1  0.56  0.0  0.0  1.0
  Si  Si16  1  0.56  0.0  0.27  1.0
  Si  Si17  1  0.56  0.48  0.04  1.0
  Si  Si18  1  0.56  0.48  0.23  1.0
  Si  Si19  1  0.56  1.0  0.14  1.0
  Si  Si20  1  0.68  0.72  0.41  1.0
  Si  Si21  1  0.72  0.22  0.0  1.0
  Si  Si22  1  0.72  0.22  0.27  1.0
  Si  Si23  1  0.88  0.72  0.14  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si
Zr Zr Zr Zr Zr Zr Zr Zr Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si 0 5 - - o 0 5 o o o 0 4 o - o 0 1 o o o 0 3 o o o 1 4 o - o 2 7 o - o 2 11 o - o 3 15 o o + 5 6 o o o 6 10 o o + 6 15 o o + 7 11 o o o 8 12 o + o 8 18 - o o 9 12 o o o 9 21 o o o 10 15 o o o 10 21 o o o 11 18 - o o 13 14 o o o 16 17 o o o 18 20 o o o 19 20 o o o 21 23 + o o 22 23 o o o 