data_Zr2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   3.88
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Si
_chemical_formula_sum   'Zr8 Si4'
_cell_volume   238.89
_cell_formula_units_Z   4
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  Zr4  1  0.86  0.97  0.89  1.0
  Zr  Zr5  1  0.79  0.91  0.23  1.0
  Zr  Zr6  1  0.31  0.97  0.46  1.0
  Zr  Zr7  1  0.24  0.91  0.8  1.0
  Zr  Zr8  1  0.52  0.97  0.11  1.0
  Zr  Zr9  1  0.13  0.91  0.77  1.0
  Zr  Zr10  1  0.97  0.97  0.91  1.0
  Zr  Zr11  1  0.58  0.91  0.57  1.0
  Si  Si0  1  0.72  0.97  0.54  1.0
  Si  Si1  1  0.83  0.91  0.2  1.0
  Si  Si2  1  0.27  0.97  0.48  1.0
  Si  Si3  1  0.38  0.91  0.14  1.0

data_Zr2Si
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.88
_cell_length_b   7.1
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr2Si
_chemical_formula_sum   'Zr8 Si4'
_cell_volume   238.89
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.03  0.31  0.04  1.0
  Zr  Zr1  2  0.03  0.42  0.07  1.0
  Zr  Zr2  2  0.03  0.76  0.61  1.0
  Zr  Zr3  2  0.03  0.97  0.27  1.0
  Si  Si4  2  0.03  0.17  0.7  1.0
  Si  Si5  2  0.03  0.72  0.64  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Si Si Si Si