data_[Y2Fe1Cu1I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Fe  1.8300  1.4000  0.8525
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.1082]
_cell_length_b [4.1082]
_cell_length_c [11.9312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Y2FeCuI2]
_chemical_formula_sum '[Y2 Fe1 Cu1 I2]'
_cell_volume [174.3850]
_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
[
  Y  Y0  1  0.3333  0.6667  0.3466  1
  Y  Y1  1  0.3333  0.6667  0.6549  1
  Fe  Fe2  1  0.6667  0.3333  0.5027  1
  Cu  Cu3  1  0.0000  0.0000  0.4956  1
  I  I4  1  0.0000  0.0000  0.8309  1
  I  I5  1  0.6667  0.3333  0.1694  1
]