data_[Mn1Tl2H6Se6]
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
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.7759]
_cell_length_b [7.7759]
_cell_length_c [19.5203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [MnTl2(HSe)6]
_chemical_formula_sum '[Mn1 Tl2 H6 Se6]'
_cell_volume [1022.1556]
_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  1  0.0000  0.0000  0.5000  1
  Tl  Tl1  2  0.3333  0.6667  0.5398  1
  H  H2  6  0.0620  0.3120  0.3842  1
  Se  Se3  6  0.0996  0.7930  0.4331  1
]