data_[Mn1Al2Mo1]
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
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.0407]
_cell_length_b [3.0407]
_cell_length_c [6.0118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [MnAl2Mo]
_chemical_formula_sum '[Mn1 Al2 Mo1]'
_cell_volume [55.5823]
_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
[
  Mn  Mn0  1  0.0000  0.0000  0.4957  1.0
  Al  Al1  1  0.0000  0.0000  0.9970  1.0
  Al  Al2  1  0.5000  0.5000  0.2731  1.0
  Mo  Mo3  1  0.5000  0.5000  0.7342  1.0
]