data_[Sc12Tl4P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5674]
_cell_length_b [8.3552]
_cell_length_c [8.4047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sc3TlP]
_chemical_formula_sum '[Sc12 Tl4 P4]'
_cell_volume [461.1754]
_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
[
  Sc  Sc0  8  0.0926  0.5547  0.8404  1
  Sc  Sc1  4  0.2222  0.7500  0.1894  1
  Tl  Tl2  4  0.0000  0.0000  0.5000  1
  P  P3  4  0.1069  0.2500  0.9750  1
]