data_[Na1Ca1Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.6664]
_cell_length_b [5.4614]
_cell_length_c [8.9640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NaCaTl4]
_chemical_formula_sum '[Na1 Ca1 Tl4]'
_cell_volume [179.4061]
_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
[
  Na  Na0  1  0.0000  0.0000  0.0000  1.0
  Ca  Ca1  1  0.0000  0.5000  0.5000  1.0
  Tl  Tl2  2  0.3906  0.0000  0.6679  1.0
  Tl  Tl3  2  0.3999  0.5000  0.1652  1.0
]