data_[Mn6Se8]
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 [P2_1/m]
_cell_length_a [5.6529]
_cell_length_b [7.6326]
_cell_length_c [19.0573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mn3Se4]
_chemical_formula_sum '[Mn6 Se8]'
_cell_volume [822.2486]
_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  2  0.0000  0.0000  0.5000  1
  Mn  Mn1  2  0.2047  0.7500  0.5629  1
  Mn  Mn2  2  0.5000  0.0000  0.5000  1
  Se  Se3  4  0.2571  0.0290  0.6065  1
  Se  Se4  2  0.2168  0.2500  0.4342  1
  Se  Se5  2  0.2552  0.7500  0.4409  1
]