data_CaTa2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Al
_chemical_formula_sum   'Ca1 Ta2 Al1'
_cell_volume   87.3
_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  0.0  0.0  0.5  1.0
  Ta  Ta2  1  0.77  0.77  0.76  1.0
  Ta  Ta3  1  0.77  0.77  0.25  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_CaTa2Al
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   7.0
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   CaTa2Al
_chemical_formula_sum   'Ca2 Ta4 Al2'
_cell_volume   174.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  2  0.5  0.0  0.0  1.0
  Ta  Ta1  4  0.25  0.0  0.77  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0

Ca Ta Ta Al
Ca Ta Ta Al 0 2 - - o 0 1 - - o 1 3 + + + 2 3 + + o 