data_[Sc4Tl5Fe2]
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
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6832]
_cell_length_b [3.3865]
_cell_length_c [9.2211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sc4Tl5Fe2]
_chemical_formula_sum '[Sc4 Tl5 Fe2]'
_cell_volume [238.7675]
_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
[
  Sc  Sc0  2  0.2975  0.5000  0.5701  1
  Sc  Sc1  2  0.3195  0.5000  0.1811  1
  Tl  Tl2  2  0.0504  0.0000  0.3399  1
  Tl  Tl3  2  0.3547  0.0000  0.8624  1
  Tl  Tl4  1  0.0000  0.0000  0.0000  1
  Fe  Fe5  2  0.4336  0.0000  0.3830  1
]