data_[Cs4Mn4Se8]
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 [Imm2]
_cell_length_a [7.4449]
_cell_length_b [12.4846]
_cell_length_c [5.8899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CsMnSe2]
_chemical_formula_sum '[Cs4 Mn4 Se8]'
_cell_volume [547.4384]
_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  0.0000  0.3252  0.1302  1.0
  Mn  Mn1  2  0.0000  0.0000  0.3679  1.0
  Mn  Mn2  2  0.0000  0.0000  0.9075  1.0
  Se  Se3  4  0.0000  0.1451  0.6324  1.0
  Se  Se4  4  0.2443  0.5000  0.6412  1.0
]