data_[Sr1Ca2Tl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.9209]
_cell_length_b [3.9209]
_cell_length_c [10.0525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [SrCa2Tl]
_chemical_formula_sum '[Sr1 Ca2 Tl1]'
_cell_volume [154.5395]
_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
[
  Sr  Sr0  1  0.0000  0.0000  0.4528  1.0
  Ca  Ca1  1  0.0000  0.0000  0.0482  1.0
  Ca  Ca2  1  0.5000  0.5000  0.7649  1.0
  Tl  Tl3  1  0.5000  0.5000  0.2340  1.0
]