data_ZrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   123.16
_cell_angle_beta   123.16
_cell_angle_gamma   84.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi2
_chemical_formula_sum   'Zr2 Si4'
_cell_volume   110.89
_cell_formula_units_Z   2
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  0.0  0.0  0.09  1.0
  Zr  Zr5  1  0.0  0.0  0.03  1.0
  Si  Si0  1  0.09  0.53  0.0  1.0
  Si  Si1  1  0.53  0.09  0.06  1.0
  Si  Si2  1  0.7  0.09  0.0  1.0
  Si  Si3  1  0.91  0.53  0.06  1.0

data_ZrSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.49
_cell_angle_alpha   118.42
_cell_angle_beta   118.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi2
_chemical_formula_sum   'Zr2 Si4'
_cell_volume   110.89
_cell_formula_units_Z   2
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  0.91  0.0  0.91  1.0
  Zr  Zr1  1  0.97  0.0  0.97  1.0
  Si  Si2  1  0.03  0.09  0.55  1.0
  Si  Si3  1  0.09  0.09  0.78  1.0
  Si  Si4  1  0.47  0.53  0.38  1.0
  Si  Si5  1  0.53  0.53  0.61  1.0

Zr Zr Si Si Si Si
Zr Zr Si Si Si Si 0 1 o o o 2 5 - o o 3 4 o o o 