data_[Pr12Te4As6I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.5899]
_cell_length_b [4.3755]
_cell_length_c [8.9971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Te2As3I]
_chemical_formula_sum '[Pr12 Te4 As6 I2]'
_cell_volume [742.0292]
_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
[
  Pr  Pr0  4  0.0074  0.0000  0.7207  1.0
  Pr  Pr1  4  0.1607  0.5000  0.5999  1.0
  Pr  Pr2  4  0.1789  0.5000  0.0686  1.0
  Te  Te3  4  0.1648  0.0000  0.3289  1.0
  As  As4  4  0.1648  0.0000  0.8326  1.0
  As  As5  2  0.0000  0.5000  0.5000  1.0
  I  I6  2  0.0000  0.5000  0.0000  1.0
]