data_[Mn4Tl8Ga4Se20]
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
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8281]
_cell_length_b [18.4452]
_cell_length_c [13.7141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MnTl2GaSe5]
_chemical_formula_sum '[Mn4 Tl8 Ga4 Se20]'
_cell_volume [968.3497]
_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  0.0000  0.2250  0.0312  1.0
  Tl  Tl1  4  0.0000  0.1120  0.6662  1.0
  Tl  Tl2  4  0.0000  0.1211  0.3072  1.0
  Ga  Ga3  4  0.0000  0.4197  0.4324  1.0
  Se  Se4  4  0.0000  0.0758  0.0446  1.0
  Se  Se5  4  0.0000  0.2757  0.6497  1.0
  Se  Se6  4  0.0000  0.2884  0.4073  1.0
  Se  Se7  4  0.0000  0.3515  0.0032  1.0
  Se  Se8  4  0.0000  0.4850  0.2821  1.0
]