data_[Mn8Tl16Cu8Se32]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.6522]
_cell_length_b [13.8464]
_cell_length_c [22.2362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [MnTl2CuSe4]
_chemical_formula_sum '[Mn8 Tl16 Cu8 Se32]'
_cell_volume [1740.2518]
_cell_formula_units_Z [8]
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  8  0.0000  0.0000  0.0000  1
  Tl  Tl1  16  0.0000  0.0000  0.1835  1
  Cu  Cu2  8  0.0000  0.0000  0.5000  1
  Se  Se3  32  0.0226  0.1533  0.3095  1
]