data_ZrI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrI2
_chemical_formula_sum   'Zr2 I4'
_cell_volume   219.0
_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  0.0  1.0
  Zr  Zr5  1  0.46  0.46  0.29  1.0
  I  I0  1  0.1  0.1  0.0  1.0
  I  I1  1  0.82  0.82  0.0  1.0
  I  I2  1  0.56  0.36  0.29  1.0
  I  I3  1  0.36  0.56  0.29  1.0

data_ZrI2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   9.78
_cell_length_b   9.78
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrI2
_chemical_formula_sum   'Zr4 I8'
_cell_volume   438.01
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.46  0.0  0.29  1.0
  I  I2  4  0.46  0.1  0.29  1.0
  I  I3  2  0.1  0.0  0.0  1.0
  I  I4  2  0.32  0.5  0.0  1.0

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