data_BaZrAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   6.19
_cell_angle_alpha   104.27
_cell_angle_beta   104.27
_cell_angle_gamma   32.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrAl2
_chemical_formula_sum   'Ba1 Zr1 Al2'
_cell_volume   104.92
_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  0.88  0.0  0.18  1.0
  Zr  Zr3  1  0.64  0.0  0.86  1.0
  Al  Al0  1  0.66  0.0  0.2  1.0
  Al  Al1  1  0.9  0.0  0.73  1.0

data_BaZrAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.72
_cell_length_c   6.19
_cell_angle_alpha   104.27
_cell_angle_beta   90.0
_cell_angle_gamma   106.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrAl2
_chemical_formula_sum   'Ba1 Zr1 Al2'
_cell_volume   104.92
_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  0.12  0.82  1.0
  Zr  Zr1  1  0.0  0.36  0.14  1.0
  Al  Al2  1  0.0  0.1  0.27  1.0
  Al  Al3  1  0.0  0.34  0.8  1.0

Ba Zr Al Al
Ba Zr Al Al 0 2 o o o 0 1 o o - 1 3 o o o 1 2 o o + 