data_KTaAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTaAl2
_chemical_formula_sum   'K1 Ta1 Al2'
_cell_volume   85.41
_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
  K  K2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.04  1.0
  Al  Al0  1  0.03  0.0  0.12  1.0
  Al  Al1  1  0.03  0.0  0.97  1.0

data_KTaAl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KTaAl2
_chemical_formula_sum   'K1 Ta1 Al2'
_cell_volume   85.45
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  K  K0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.0  0.04  1.0
  Al  Al2  1  0.03  0.0  0.12  1.0
  Al  Al3  1  0.03  0.0  0.97  1.0

K Ta Al Al