data_[Ba8Tm4Mn4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tm  1.2500  1.7500  1.0950
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2574]
_cell_length_b [18.7107]
_cell_length_c [13.4114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TmMnSe5]
_chemical_formula_sum '[Ba8 Tm4 Mn4 Se20]'
_cell_volume [1068.3469]
_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
[
  Ba  Ba0  4  0.0000  0.1243  0.3331  1.0
  Ba  Ba1  4  0.0000  0.1258  0.6909  1.0
  Tm  Tm2  4  0.0000  0.1990  0.0284  1.0
  Mn  Mn3  4  0.0000  0.4396  0.4277  1.0
  Se  Se4  4  0.0000  0.0408  0.0157  1.0
  Se  Se5  4  0.0000  0.3043  0.6661  1.0
  Se  Se6  4  0.0000  0.3125  0.3791  1.0
  Se  Se7  4  0.0000  0.3446  0.0121  1.0
  Se  Se8  4  0.0000  0.4975  0.2708  1.0
]