data_[Mn4Tl4Ag4Se8]
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
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [6.1929]
_cell_length_b [14.1785]
_cell_length_c [6.1325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [MnTlAgSe2]
_chemical_formula_sum '[Mn4 Tl4 Ag4 Se8]'
_cell_volume [538.4708]
_cell_formula_units_Z [4]
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  4  0.2500  0.0000  0.5000  1.0
  Tl  Tl1  4  0.0000  0.2500  0.7698  1.0
  Ag  Ag2  4  0.0000  0.0000  0.0000  1.0
  Se  Se3  8  0.0000  0.1182  0.3032  1.0
]