data_[Mg1Al2As1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1414]
_cell_length_b [3.1414]
_cell_length_c [7.5341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [MgAl2As]
_chemical_formula_sum '[Mg1 Al2 As1]'
_cell_volume [74.3509]
_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
[
  Mg  Mg0  1  0.5000  0.5000  0.7402  1
  Al  Al1  1  0.0000  0.0000  0.0165  1
  Al  Al2  1  0.5000  0.5000  0.2582  1
  As  As3  1  0.0000  0.0000  0.4852  1
]