data_[Mn8Se8]
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 [P2_12_12_1]
_cell_length_a [6.7838]
_cell_length_b [7.3296]
_cell_length_c [7.6557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [MnSe]
_chemical_formula_sum '[Mn8 Se8]'
_cell_volume [380.6586]
_cell_formula_units_Z [8]
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  0.1772  0.8576  0.1156  1
  Mn  Mn1  4  0.2131  0.4239  0.1143  1
  Se  Se2  4  0.0320  0.6503  0.3673  1
  Se  Se3  4  0.0501  0.6451  0.8774  1
]