data_[Mn1Al1Si2]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1383]
_cell_length_b [3.1383]
_cell_length_c [5.1093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [MnAlSi2]
_chemical_formula_sum '[Mn1 Al1 Si2]'
_cell_volume [50.3220]
_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  0.5000  0.5000  0.7679  1
  Al  Al1  1  0.0000  0.0000  0.5013  1
  Si  Si2  1  0.0000  0.0000  0.9898  1
  Si  Si3  1  0.5000  0.5000  0.2411  1
]