data_[Sr4Sc4Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4127]
_cell_length_b [5.0748]
_cell_length_c [8.7641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrScTl]
_chemical_formula_sum '[Sr4 Sc4 Tl4]'
_cell_volume [374.1604]
_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
[
  Sr  Sr0  4  0.0127  0.2500  0.6796  1.0
  Sc  Sc1  4  0.1436  0.2500  0.0748  1.0
  Tl  Tl2  4  0.2095  0.7500  0.8945  1.0
]