data_CaNb2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   2.82
_cell_angle_alpha   99.47
_cell_angle_beta   99.47
_cell_angle_gamma   120.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Al
_chemical_formula_sum   'Ca1 Nb2 Al1'
_cell_volume   79.34
_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  Ca1  1  0.93  0.0  0.0  1.0
  Nb  Nb2  1  0.0  0.46  0.33  1.0
  Nb  Nb3  1  0.0  0.54  0.33  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_CaNb2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   5.61
_cell_length_c   5.87
_cell_angle_alpha   116.08
_cell_angle_beta   99.47
_cell_angle_gamma   99.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Al
_chemical_formula_sum   'Ca1 Nb2 Al1'
_cell_volume   79.34
_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  0.0  0.93  1.0
  Nb  Nb1  1  0.79  0.46  0.46  1.0
  Nb  Nb2  1  0.87  0.54  0.55  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Ca Nb Nb Al