data_[Sr2Ca1Tl6]
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 [P-3m1]
_cell_length_a [7.1223]
_cell_length_b [7.1223]
_cell_length_c [6.6185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr2CaTl6]
_chemical_formula_sum '[Sr2 Ca1 Tl6]'
_cell_volume [290.7570]
_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  2  0.3333  0.6667  0.3342  1
  Ca  Ca1  1  0.0000  0.0000  0.5000  1
  Tl  Tl2  6  0.1836  0.3673  0.8302  1
]