data_[Mn12Se16]
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 [Aem2]
_cell_length_a [19.1485]
_cell_length_b [8.7467]
_cell_length_c [12.8772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [Mn3Se4]
_chemical_formula_sum '[Mn12 Se16]'
_cell_volume [2156.7442]
_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  8  0.0621  0.0942  0.6993  1
  Mn  Mn1  4  0.0113  0.2500  0.9693  1
  Se  Se2  8  0.1014  0.1056  0.0778  1
  Se  Se3  4  0.0000  0.0000  0.3526  1
  Se  Se4  4  0.1083  0.2500  0.5594  1
]