data_[Ca4Sc4Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.8832]
_cell_length_b [5.0574]
_cell_length_c [17.4876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CaScTl]
_chemical_formula_sum '[Ca4 Sc4 Tl4]'
_cell_volume [343.4378]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.0198  1.0
  Ca  Ca1  2  0.0000  0.0000  0.6640  1.0
  Sc  Sc2  2  0.0000  0.5000  0.3456  1.0
  Sc  Sc3  2  0.0000  0.5000  0.8361  1.0
  Tl  Tl4  2  0.0000  0.0000  0.2083  1.0
  Tl  Tl5  2  0.0000  0.0000  0.4687  1.0
]