data_[Fe9Te12]
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 [P31m]
_cell_length_a [10.0304]
_cell_length_b [10.0304]
_cell_length_c [19.4738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Fe3Te4]
_chemical_formula_sum '[Fe9 Te12]'
_cell_volume [1696.7567]
_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  6  0.2302  0.5081  0.5274  1
  Fe  Fe1  2  0.3333  0.6667  0.4271  1
  Fe  Fe2  1  0.0000  0.0000  0.4439  1
  Te  Te3  6  0.1683  0.3703  0.4118  1
  Te  Te4  3  0.0000  0.5540  0.5722  1
  Te  Te5  2  0.3333  0.6667  0.6416  1
  Te  Te6  1  0.0000  0.0000  0.5673  1
]