data_CaNbAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.02
_cell_angle_alpha   111.7
_cell_angle_beta   111.7
_cell_angle_gamma   31.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbAl2
_chemical_formula_sum   'Ca1 Nb1 Al2'
_cell_volume   79.4
_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
  Ca  Ca2  1  0.6  0.0  0.43  1.0
  Nb  Nb3  1  0.65  0.0  0.98  1.0
  Al  Al0  1  0.9  0.0  0.09  1.0
  Al  Al1  1  0.57  0.0  0.46  1.0

data_CaNbAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.02
_cell_length_c   5.73
_cell_angle_alpha   111.7
_cell_angle_beta   105.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbAl2
_chemical_formula_sum   'Ca1 Nb1 Al2'
_cell_volume   79.4
_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
  Ca  Ca0  1  0.0  0.43  0.6  1.0
  Nb  Nb1  1  0.0  0.98  0.65  1.0
  Al  Al2  1  0.0  0.09  0.9  1.0
  Al  Al3  1  0.0  0.46  0.57  1.0

Ca Nb Al Al