data_[Ca8Mn4Al4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [Cmc2_1]
_cell_length_a [3.9011]
_cell_length_b [17.5876]
_cell_length_c [12.6749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2MnAlSe5]
_chemical_formula_sum '[Ca8 Mn4 Al4 Se20]'
_cell_volume [869.6414]
_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
[
  Ca  Ca0  4  0.0000  0.1001  0.6478  1
  Ca  Ca1  4  0.0000  0.1265  0.3074  1
  Mn  Mn2  4  0.0000  0.2248  0.0399  1
  Al  Al3  4  0.0000  0.4279  0.4363  1
  Se  Se4  4  0.0000  0.0589  0.0490  1
  Se  Se5  4  0.0000  0.2697  0.6775  1
  Se  Se6  4  0.0000  0.2924  0.4058  1
  Se  Se7  4  0.0000  0.3673  0.9875  1
  Se  Se8  4  0.0000  0.4924  0.2729  1
]