data_[Ca2Tl2Bi1Sb1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.2878]
_cell_length_b [5.2878]
_cell_length_c [7.3469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ca2Tl2BiSb]
_chemical_formula_sum '[Ca2 Tl2 Bi1 Sb1]'
_cell_volume [205.4260]
_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
[
  Ca  Ca0  2  0.0000  0.5000  0.5053  1
  Tl  Tl1  1  0.0000  0.0000  0.8330  1
  Tl  Tl2  1  0.5000  0.5000  0.1616  1
  Bi  Bi3  1  0.0000  0.0000  0.2503  1
  Sb  Sb4  1  0.5000  0.5000  0.7445  1
]