data_[Mn2Tl2Ni2Se6]
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
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.1051]
_cell_length_b [3.6538]
_cell_length_c [9.6958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MnTlNiSe3]
_chemical_formula_sum '[Mn2 Tl2 Ni2 Se6]'
_cell_volume [264.8683]
_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
[
  Mn  Mn0  2  0.4704  0.2500  0.1663  1.0
  Tl  Tl1  2  0.0120  0.2500  0.2869  1.0
  Ni  Ni2  2  0.4770  0.7500  0.3940  1.0
  Se  Se3  2  0.2532  0.7500  0.1552  1.0
  Se  Se4  2  0.3289  0.7500  0.5657  1.0
  Se  Se5  2  0.3405  0.2500  0.8816  1.0
]