data_[Ca2Mn2Al22]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.2190]
_cell_length_b [12.7827]
_cell_length_c [7.0775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4156]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaMnAl11]
_chemical_formula_sum '[Ca2 Mn2 Al22]'
_cell_volume [442.4996]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.0000  1
  Mn  Mn1  2  0.0000  0.5000  0.5000  1
  Al  Al2  8  0.1039  0.6070  0.2261  1
  Al  Al3  8  0.1953  0.1715  0.3631  1
  Al  Al4  4  0.2500  0.2500  0.0000  1
  Al  Al5  2  0.0000  0.0000  0.5000  1
]