data_[Sr1Pr1Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Pr  1.1300  1.8500  1.0600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.1531]
_cell_length_b [5.1531]
_cell_length_c [8.3610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SrPrTl4]
_chemical_formula_sum '[Sr1 Pr1 Tl4]'
_cell_volume [192.2781]
_cell_formula_units_Z [1]
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
[
  Sr  Sr0  1  0.0000  0.0000  0.0000  1.0
  Pr  Pr1  1  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  2  0.3333  0.6667  0.2134  1.0
  Tl  Tl3  2  0.3333  0.6667  0.6709  1.0
]