data_[Li3Mg36Tl21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.7207]
_cell_length_b [12.7207]
_cell_length_c [11.3546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiMg12Tl7]
_chemical_formula_sum '[Li3 Mg36 Tl21]'
_cell_volume [1591.1871]
_cell_formula_units_Z [3]
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
[
  Li  Li0  3  0.0000  0.0000  0.0000  1
  Mg  Mg1  18  0.0073  0.5654  0.2741  1
  Mg  Mg2  18  0.0598  0.8435  0.3517  1
  Tl  Tl3  18  0.0732  0.8876  0.8341  1
  Tl  Tl4  3  0.0000  0.0000  0.5000  1
]