data_KCa2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.1
_cell_length_b   9.1
_cell_length_c   9.1
_cell_angle_alpha   156.49
_cell_angle_beta   145.79
_cell_angle_gamma   41.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Al
_chemical_formula_sum   'K1 Ca2 Al1'
_cell_volume   168.54
_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  K3  1  0.0  0.68  0.27  1.0
  Ca  Ca1  1  0.0  0.68  0.92  1.0
  Ca  Ca2  1  0.0  0.0  0.37  1.0
  Al  Al0  1  0.0  0.0  0.92  1.0

data_KCa2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   5.35
_cell_length_c   9.1
_cell_angle_alpha   107.1
_cell_angle_beta   101.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Al
_chemical_formula_sum   'K1 Ca2 Al1'
_cell_volume   168.54
_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  K0  1  0.73  0.4  0.4  1.0
  Ca  Ca1  1  0.08  0.76  0.76  1.0
  Ca  Ca2  1  0.63  0.63  0.63  1.0
  Al  Al3  1  0.08  0.08  0.08  1.0

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