data_[Fe6Te2As6]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.9396]
_cell_length_b [7.4060]
_cell_length_c [18.9755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe3TeAs3]
_chemical_formula_sum '[Fe6 Te2 As6]'
_cell_volume [834.7065]
_cell_formula_units_Z [2]
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  4  0.0188  0.2858  0.4927  1
  Fe  Fe1  2  0.2085  0.0000  0.4880  1
  Te  Te2  2  0.4444  0.0000  0.3794  1
  As  As3  4  0.2519  0.1904  0.5889  1
  As  As4  2  0.3193  0.5000  0.4695  1
]