data_[Mn2Al2Se6]
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 [P1]
_cell_length_a [3.7727]
_cell_length_b [6.5984]
_cell_length_c [9.7018]
_cell_angle_alpha [83.0670]
_cell_angle_beta [82.1302]
_cell_angle_gamma [89.4049]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnAlSe3]
_chemical_formula_sum '[Mn2 Al2 Se6]'
_cell_volume [237.4845]
_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  1  0.4899  0.9896  0.1814  1.0
  Mn  Mn1  1  0.9842  0.4845  0.1760  1.0
  Al  Al2  1  0.2477  0.5474  0.5280  1.0
  Al  Al3  1  0.6895  0.6955  0.7730  1.0
  Se  Se4  1  0.0321  0.1796  0.0477  1.0
  Se  Se5  1  0.2297  0.8705  0.6529  1.0
  Se  Se6  1  0.4036  0.3268  0.3361  1.0
  Se  Se7  1  0.5636  0.6781  0.0224  1.0
  Se  Se8  1  0.7121  0.3796  0.6685  1.0
  Se  Se9  1  0.9591  0.7811  0.3216  1.0
]