data_[Sc24Mn8Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.9361]
_cell_length_b [8.9834]
_cell_length_c [9.3714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc6Mn2Tl]
_chemical_formula_sum '[Sc24 Mn8 Tl4]'
_cell_volume [752.3074]
_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  0.0000  0.2208  0.2355  1
  Sc  Sc1  8  0.2083  0.5000  0.1881  1
  Sc  Sc2  8  0.2111  0.3086  0.5000  1
  Mn  Mn3  4  0.0000  0.3808  0.0000  1
  Mn  Mn4  4  0.0000  0.5000  0.3880  1
  Tl  Tl5  2  0.0000  0.0000  0.0000  1
  Tl  Tl6  2  0.0000  0.0000  0.5000  1
]