data_MgNb2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   137.01
_cell_angle_beta   134.05
_cell_angle_gamma   64.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Al
_chemical_formula_sum   'Mg1 Nb2 Al1'
_cell_volume   70.94
_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  Mg1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.0  0.06  0.22  1.0
  Nb  Nb3  1  0.93  0.0  0.24  1.0
  Al  Al0  1  0.0  0.0  0.46  1.0

data_MgNb2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   4.12
_cell_length_c   5.28
_cell_angle_alpha   112.97
_cell_angle_beta   111.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Al
_chemical_formula_sum   'Mg1 Nb2 Al1'
_cell_volume   70.94
_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  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.7  0.76  0.7  1.0
  Nb  Nb2  1  0.78  0.84  0.84  1.0
  Al  Al3  1  0.54  0.54  0.54  1.0

Mg Nb Nb Al