data_[Mn4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.3567]
_cell_length_b [9.8485]
_cell_length_c [20.4294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [98.0887]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnSe2]
_chemical_formula_sum '[Mn4 Se8]'
_cell_volume [867.8466]
_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  1  0.2713  0.5948  0.5460  1
  Mn  Mn1  1  0.3613  0.9278  0.4668  1
  Mn  Mn2  1  0.7478  0.5542  0.4675  1
  Mn  Mn3  1  0.8655  0.9488  0.5458  1
  Se  Se4  1  0.2213  0.4342  0.6333  1
  Se  Se5  1  0.2937  0.6803  0.4335  1
  Se  Se6  1  0.3929  0.0361  0.5737  1
  Se  Se7  1  0.4246  0.3476  0.4301  1
  Se  Se8  1  0.7947  0.6988  0.5716  1
  Se  Se9  1  0.8594  0.4306  0.3675  1
  Se  Se10  1  0.8788  0.9840  0.4260  1
  Se  Se11  1  0.9336  0.3630  0.5383  1
]