data_[Mn5Tl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [9.5531]
_cell_length_b [9.5531]
_cell_length_c [19.5867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Mn5Tl12]
_chemical_formula_sum '[Mn5 Tl12]'
_cell_volume [1548.0255]
_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
[
  Mn  Mn0  3  0.0000  0.5000  0.5670  1
  Mn  Mn1  2  0.3333  0.6667  0.4183  1
  Tl  Tl2  6  0.1883  0.3767  0.4995  1
  Tl  Tl3  3  0.0000  0.5000  0.3826  1
  Tl  Tl4  2  0.3333  0.6667  0.6168  1
  Tl  Tl5  1  0.0000  0.0000  0.5838  1
]