data_[Pr4Te4I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.5001]
_cell_length_b [4.2479]
_cell_length_c [7.9993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrTeI]
_chemical_formula_sum '[Pr4 Te4 I4]'
_cell_volume [522.9454]
_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
[
  Pr  Pr0  4  0.1258  0.0000  0.9377  1
  Te  Te1  4  0.2274  0.5000  0.7619  1
  I  I2  4  0.0398  0.5000  0.2296  1
]