data_[Fe4Te5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [5.8914]
_cell_length_b [5.8914]
_cell_length_c [19.4110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Fe4Te5]
_chemical_formula_sum '[Fe4 Te5]'
_cell_volume [583.4743]
_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
[
  Fe  Fe0  3  0.0000  0.5000  0.5245  1
  Fe  Fe1  1  0.0000  0.0000  0.5056  1
  Te  Te2  3  0.0000  0.5000  0.3933  1
  Te  Te3  2  0.3333  0.6667  0.6205  1
]