data_[Mn8Se12]
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 [C2/c]
_cell_length_a [6.4539]
_cell_length_b [11.0462]
_cell_length_c [6.3303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn2Se3]
_chemical_formula_sum '[Mn8 Se12]'
_cell_volume [425.1267]
_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  4  0.0000  0.0889  0.7500  1.0
  Mn  Mn1  4  0.0000  0.2495  0.2500  1.0
  Se  Se2  8  0.2341  0.0887  0.5057  1.0
  Se  Se3  4  0.2500  0.2500  0.0000  1.0
]