data_ZrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi2
_chemical_formula_sum   'Zr4 Si8'
_cell_volume   269.73
_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  Zr8  1  0.23  0.0  0.23  1.0
  Zr  Zr9  1  0.0  0.23  0.23  1.0
  Zr  Zr10  1  0.0  0.0  0.0  1.0
  Zr  Zr11  1  0.23  0.23  0.0  1.0
  Si  Si0  1  0.68  0.91  0.79  1.0
  Si  Si1  1  0.79  0.56  0.68  1.0
  Si  Si2  1  0.91  0.79  0.68  1.0
  Si  Si3  1  0.56  0.68  0.79  1.0
  Si  Si4  1  0.79  0.68  0.91  1.0
  Si  Si5  1  0.68  0.79  0.56  1.0
  Si  Si6  1  0.56  0.56  0.56  1.0
  Si  Si7  1  0.91  0.91  0.91  1.0

data_ZrSi2
_symmetry_space_group_name_H-M   R3
_cell_length_a   9.14
_cell_length_b   9.14
_cell_length_c   11.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   ZrSi2
_chemical_formula_sum   'Zr12 Si24'
_cell_volume   809.19
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.08  0.15  0.15  1.0
  Zr  Zr1  3  0.0  0.0  0.0  1.0
  Si  Si2  9  0.0  0.12  0.67  1.0
  Si  Si3  9  0.12  0.11  0.79  1.0
  Si  Si4  3  0.0  0.0  0.56  1.0
  Si  Si5  3  0.0  0.0  0.91  1.0

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