data_Ba4Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   6.93
_cell_angle_alpha   101.24
_cell_angle_beta   101.24
_cell_angle_gamma   127.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Al
_chemical_formula_sum   'Ba4 Al1'
_cell_volume   236.67
_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  Ba1  1  0.29  0.78  0.0  1.0
  Ba  Ba2  1  0.78  0.5  0.0  1.0
  Ba  Ba3  1  0.1  0.62  0.06  1.0
  Ba  Ba4  1  0.62  0.9  0.06  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Ba4Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.12
_cell_length_b   6.93
_cell_length_c   6.93
_cell_angle_alpha   78.76
_cell_angle_beta   63.8
_cell_angle_gamma   63.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Al
_chemical_formula_sum   'Ba4 Al1'
_cell_volume   236.67
_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  0.5  -0.0  0.28  1.0
  Ba  Ba1  1  0.56  0.06  0.48  1.0
  Ba  Ba2  1  0.78  -0.0  0.52  1.0
  Ba  Ba3  1  0.84  0.06  0.72  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0

Ba Ba Ba Ba Al
Ba Ba Ba Ba Al 0 2 o o o 0 3 o o o 1 2 + o o 1 4 + + o 3 4 + + o 