data_[Ba2Mn2Al8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [8.0170]
_cell_length_b [4.0400]
_cell_length_c [7.9180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [BaMnAl4]
_chemical_formula_sum '[Ba2 Mn2 Al8]'
_cell_volume [256.4524]
_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
[
  Ba  Ba0  2  0.2500  0.0000  0.6000  1.0
  Mn  Mn1  2  0.2500  0.0000  0.1700  1.0
  Al  Al2  4  0.0673  0.5000  0.2485  1.0
  Al  Al3  2  0.0000  0.0000  0.0000  1.0
  Al  Al4  2  0.2500  0.5000  0.9502  1.0
]