data_[Pr4Ti4As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ti  1.5400  1.4000  0.8517
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [12.7328]
_cell_length_b [5.8004]
_cell_length_c [5.8470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [PrTiAs3]
_chemical_formula_sum '[Pr4 Ti4 As12]'
_cell_volume [431.8354]
_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  0.3144  0.5081  0.2500  1.0
  Ti  Ti1  4  0.0824  0.2500  0.0000  1.0
  As  As2  4  0.0730  0.6111  0.2500  1.0
  As  As3  4  0.2165  0.0102  0.2500  1.0
  As  As4  4  0.4983  0.2500  0.0000  1.0
]