data_[Ca2Mg4Tl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.2106]
_cell_length_b [3.8270]
_cell_length_c [5.5164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaMg2Tl]
_chemical_formula_sum '[Ca2 Mg4 Tl2]'
_cell_volume [220.0405]
_cell_formula_units_Z [2]
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  0.2592  0.5000  0.2815  1
  Mg  Mg1  2  0.2394  0.0000  0.7738  1
  Mg  Mg2  2  0.4863  0.5000  0.9554  1
  Tl  Tl3  2  0.0152  0.5000  0.4894  1
]