data_[Mn4Nb2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0819]
_cell_length_b [3.4559]
_cell_length_c [8.8004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn2NbSe6]
_chemical_formula_sum '[Mn4 Nb2 Se12]'
_cell_volume [415.8977]
_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  0.1603  0.0000  0.3169  1
  Nb  Nb1  2  0.0000  0.5000  0.0000  1
  Se  Se2  4  0.0183  0.0000  0.7915  1
  Se  Se3  4  0.1593  0.5000  0.5162  1
  Se  Se4  4  0.1909  0.5000  0.1448  1
]