data_[Zr1Cu1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4849]
_cell_length_b [7.5685]
_cell_length_c [8.5114]
_cell_angle_alpha [108.4273]
_cell_angle_beta [112.2808]
_cell_angle_gamma [97.0516]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZrCuI6]
_chemical_formula_sum '[Zr1 Cu1 I6]'
_cell_volume [352.4567]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.0000  1.0
  Cu  Cu1  1  0.5000  0.5000  0.0000  1.0
  I  I2  2  0.1350  0.6482  0.8703  1.0
  I  I3  2  0.2039  0.1598  0.8017  1.0
  I  I4  2  0.4019  0.1803  0.3332  1.0
]