data_BaMgAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   6.9
_cell_angle_alpha   109.05
_cell_angle_beta   109.05
_cell_angle_gamma   59.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgAl2
_chemical_formula_sum   'Ba1 Mg1 Al2'
_cell_volume   116.29
_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
  Ba  Ba2  1  0.72  0.0  0.37  1.0
  Mg  Mg3  1  0.34  0.0  0.82  1.0
  Al  Al0  1  0.41  0.0  0.1  1.0
  Al  Al1  1  0.07  0.0  0.7  1.0

data_BaMgAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   4.6
_cell_length_c   6.9
_cell_angle_alpha   109.05
_cell_angle_beta   90.0
_cell_angle_gamma   119.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgAl2
_chemical_formula_sum   'Ba1 Mg1 Al2'
_cell_volume   116.29
_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
  Ba  Ba0  1  0.0  0.28  0.63  1.0
  Mg  Mg1  1  0.0  0.66  0.18  1.0
  Al  Al2  1  0.0  0.59  0.9  1.0
  Al  Al3  1  0.0  0.93  0.3  1.0

Ba Mg Al Al