data_[Mn2Tl2As2Se6]
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
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8121]
_cell_length_b [4.0664]
_cell_length_c [9.7944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9796]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MnTlAsSe3]
_chemical_formula_sum '[Mn2 Tl2 As2 Se6]'
_cell_volume [337.4053]
_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  0.0910  0.2500  0.6144  1.0
  Tl  Tl1  2  0.1950  0.2500  0.2380  1.0
  As  As2  2  0.3369  0.7500  0.8849  1.0
  Se  Se3  2  0.1296  0.2500  0.8792  1.0
  Se  Se4  2  0.2085  0.7500  0.5235  1.0
  Se  Se5  2  0.4505  0.7500  0.1430  1.0
]