data_ZrI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   6.88
_cell_length_c   24.41
_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   631.66
_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  0.5  0.12  0.09  1.0
  Zr  Zr5  1  0.0  0.49  0.09  1.0
  I  I0  1  0.0  0.88  0.16  1.0
  I  I1  1  0.0  0.22  1.0  1.0
  I  I2  1  0.5  0.72  0.02  1.0
  I  I3  1  0.5  0.38  0.18  1.0

Zr Zr I I I I 0 2 o - o 0 2 + - o 0 3 o o - 0 3 + o - 0 1 o o o 0 1 + o o 0 4 o - o 0 5 o o o 1 5 - o o 1 5 o o o 1 4 - o o 1 4 o o o 1 3 o o - 1 2 o o o 
data_ZrI2
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   6.88
_cell_length_b   3.76
_cell_length_c   24.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   ZrI2
_chemical_formula_sum   'Zr2 I4'
_cell_volume   631.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -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  0.19  0.75  0.0  1.0
  I  I1  2  0.08  0.25  0.09  1.0
  I  I2  2  0.42  0.25  0.93  1.0
