data_[Mn12Se14]
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 [Pba2]
_cell_length_a [9.4233]
_cell_length_b [12.1859]
_cell_length_c [18.4786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [Mn6Se7]
_chemical_formula_sum '[Mn12 Se14]'
_cell_volume [2121.9286]
_cell_formula_units_Z [2]
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  0.1156  0.6725  0.4804  1
  Mn  Mn1  4  0.1971  0.4022  0.4800  1
  Mn  Mn2  2  0.0000  0.0000  0.4831  1
  Mn  Mn3  2  0.0000  0.5000  0.5945  1
  Se  Se4  4  0.0691  0.3050  0.5789  1
  Se  Se5  4  0.1002  0.8434  0.4063  1
  Se  Se6  4  0.2230  0.0596  0.5607  1
  Se  Se7  2  0.0000  0.5000  0.4099  1
]