data_[Mn6Se6]
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 [P222_1]
_cell_length_a [4.1368]
_cell_length_b [19.5426]
_cell_length_c [8.4932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [17]
_chemical_formula_structural [MnSe]
_chemical_formula_sum '[Mn6 Se6]'
_cell_volume [686.6315]
_cell_formula_units_Z [6]
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  0.2644  0.4461  0.6542  1
  Mn  Mn1  2  0.2315  0.5000  0.0000  1
  Se  Se2  4  0.2533  0.3838  0.9141  1
  Se  Se3  2  0.0000  0.4512  0.2500  1
]