data_[Cr1Cu1I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0753]
_cell_length_b [3.9786]
_cell_length_c [7.1887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CrCuI4]
_chemical_formula_sum '[Cr1 Cu1 I4]'
_cell_volume [202.1130]
_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
[
  Cr  Cr0  1  0.0000  0.5000  0.5000  1
  Cu  Cu1  1  0.0000  0.0000  0.0000  1
  I  I2  2  0.2065  0.5000  0.1833  1
  I  I3  2  0.2327  0.0000  0.6515  1
]