data_[Fe3Cu3Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Cu  1.9000  1.3500  0.8200
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.6417]
_cell_length_b [7.6417]
_cell_length_c [4.9620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [FeCuTe2]
_chemical_formula_sum '[Fe3 Cu3 Te6]'
_cell_volume [250.9353]
_cell_formula_units_Z [3]
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
[
  Fe  Fe0  3  0.0000  0.5000  0.5000  1
  Cu  Cu1  2  0.3333  0.6667  0.1957  1
  Cu  Cu2  1  0.0000  0.0000  0.0000  1
  Te  Te3  6  0.1848  0.8152  0.7647  1
]