data_[Ba3Ca1Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.1684]
_cell_length_b [4.1684]
_cell_length_c [16.9922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba3CaTl4]
_chemical_formula_sum '[Ba3 Ca1 Tl4]'
_cell_volume [295.2506]
_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
[
  Ba  Ba0  2  0.5000  0.5000  0.2392  1
  Ba  Ba1  1  0.5000  0.5000  0.5000  1
  Ca  Ca2  1  0.5000  0.5000  0.0000  1
  Tl  Tl3  2  0.0000  0.0000  0.1019  1
  Tl  Tl4  2  0.0000  0.0000  0.3744  1
]