data_[Ca2Zr1Tl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.5097]
_cell_length_b [3.5097]
_cell_length_c [9.8166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ca2ZrTl]
_chemical_formula_sum '[Ca2 Zr1 Tl1]'
_cell_volume [120.9192]
_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  1  0.0000  0.0000  0.9709  1
  Ca  Ca1  1  0.5000  0.5000  0.2929  1
  Zr  Zr2  1  0.5000  0.5000  0.7177  1
  Tl  Tl3  1  0.0000  0.0000  0.5186  1
]