data_[Th12Fe4Te8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Fe  1.8300  1.4000  0.8525
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4300]
_cell_length_b [12.7766]
_cell_length_c [7.9059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th3FeTe2]
_chemical_formula_sum '[Th12 Fe4 Te8]'
_cell_volume [711.9824]
_cell_formula_units_Z [4]
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
[
  Th  Th0  8  0.2451  0.3119  0.7960  1
  Th  Th1  4  0.1926  0.5000  0.1994  1
  Fe  Fe2  4  0.0000  0.3323  0.0000  1
  Te  Te3  4  0.0000  0.1522  0.5000  1
  Te  Te4  2  0.0000  0.0000  0.0000  1
  Te  Te5  2  0.0000  0.5000  0.5000  1
]