data_[Sc2Tl4B4O12]
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
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2849]
_cell_length_b [5.3350]
_cell_length_c [7.4734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScTl2(BO3)2]
_chemical_formula_sum '[Sc2 Tl4 B4 O12]'
_cell_volume [300.5282]
_cell_formula_units_Z [2]
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  0.0000  0.5000  0.5000  1.0
  Tl  Tl1  4  0.1982  0.5000  0.1621  1.0
  B  B2  4  0.0655  0.0000  0.2936  1.0
  O  O3  8  0.0170  0.2235  0.7166  1.0
  O  O4  4  0.2195  0.0000  0.3069  1.0
]