data_[Cs4Mn8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [25.4296]
_cell_length_b [4.2887]
_cell_length_c [7.4402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6066]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsMn2Se3]
_chemical_formula_sum '[Cs4 Mn8 Se12]'
_cell_volume [797.5723]
_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
[
  Cs  Cs0  4  0.0963  0.5000  0.5629  1.0
  Mn  Mn1  4  0.0627  0.0000  0.0396  1.0
  Mn  Mn2  4  0.2145  0.5000  0.0900  1.0
  Se  Se3  4  0.0001  0.0000  0.7474  1.0
  Se  Se4  4  0.1162  0.5000  0.0797  1.0
  Se  Se5  4  0.2422  0.5000  0.7798  1.0
]