data_[Ca2Mg10Tl14]
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 [Imm2]
_cell_length_a [6.3148]
_cell_length_b [10.7318]
_cell_length_c [10.3158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CaMg5Tl7]
_chemical_formula_sum '[Ca2 Mg10 Tl14]'
_cell_volume [699.0952]
_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  0.0000  0.0000  0.9913  1.0
  Mg  Mg1  8  0.2475  0.2540  0.2541  1.0
  Mg  Mg2  2  0.0000  0.5000  0.7439  1.0
  Tl  Tl3  4  0.0000  0.3148  0.5122  1.0
  Tl  Tl4  4  0.0000  0.3361  0.9971  1.0
  Tl  Tl5  2  0.0000  0.0000  0.3236  1.0
  Tl  Tl6  2  0.0000  0.0000  0.6339  1.0
  Tl  Tl7  2  0.0000  0.5000  0.2723  1.0
]