data_[Mn2Al2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7999]
_cell_length_b [6.5926]
_cell_length_c [10.9101]
_cell_angle_alpha [82.7084]
_cell_angle_beta [74.7178]
_cell_angle_gamma [64.4977]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnAlSe4]
_chemical_formula_sum '[Mn2 Al2 Se8]'
_cell_volume [363.1617]
_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  0.3825  0.7540  0.2504  1
  Al  Al1  2  0.1186  0.2456  0.7492  1
  Se  Se2  2  0.0946  0.6983  0.4232  1
  Se  Se3  2  0.2107  0.8092  0.0778  1
  Se  Se4  2  0.2228  0.5485  0.7825  1
  Se  Se5  2  0.4479  0.0571  0.2833  1
]