data_KAl2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   128.65
_cell_angle_beta   128.65
_cell_angle_gamma   75.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAl2Cr
_chemical_formula_sum   'K1 Al2 Cr1'
_cell_volume   78.93
_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  0.0  0.03  1.0
  Al  Al0  1  0.0  0.21  0.02  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.21  0.0  0.02  1.0

data_KAl2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   5.1
_cell_angle_alpha   115.67
_cell_angle_beta   115.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAl2Cr
_chemical_formula_sum   'K1 Al2 Cr1'
_cell_volume   78.93
_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  0.03  0.03  0.03  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.81  0.02  0.81  1.0
  Cr  Cr3  1  0.02  0.81  0.81  1.0

K Al Al Cr
K Al Al Cr 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 2 3 o o o 