data_[La2Mn1Al1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.4082]
_cell_length_b [3.4082]
_cell_length_c [8.7804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [La2MnAl]
_chemical_formula_sum '[La2 Mn1 Al1]'
_cell_volume [101.9926]
_cell_formula_units_Z [1]
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
[
  La  La0  1  0.0000  0.0000  0.9443  1
  La  La1  1  0.5000  0.5000  0.3141  1
  Mn  Mn2  1  0.0000  0.0000  0.5520  1
  Al  Al3  1  0.5000  0.5000  0.6896  1
]