data_BaAlMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   148.68
_cell_angle_beta   126.85
_cell_angle_gamma   63.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlMo2
_chemical_formula_sum   'Ba1 Al1 Mo2'
_cell_volume   92.25
_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  0.0  0.72  0.76  1.0
  Al  Al0  1  0.0  0.0  0.84  1.0
  Mo  Mo2  1  0.0  0.0  0.49  1.0
  Mo  Mo3  1  0.64  0.0  0.26  1.0

data_BaAlMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.43
_cell_length_c   6.07
_cell_angle_alpha   116.57
_cell_angle_beta   105.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlMo2
_chemical_formula_sum   'Ba1 Al1 Mo2'
_cell_volume   92.25
_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  0.28  0.05  0.05  1.0
  Al  Al1  1  0.0  0.84  0.84  1.0
  Mo  Mo2  1  0.0  0.26  0.62  1.0
  Mo  Mo3  1  0.0  0.49  0.49  1.0

Ba Al Mo Mo