data_KAl2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   2.88
_cell_angle_alpha   102.84
_cell_angle_beta   102.84
_cell_angle_gamma   120.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAl2As
_chemical_formula_sum   'K1 Al2 As1'
_cell_volume   89.46
_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  0.0  1.0
  Al  Al0  1  0.57  0.76  0.0  1.0
  Al  Al1  1  0.57  0.24  0.0  1.0
  As  As2  1  0.14  0.0  0.0  1.0

data_KAl2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.62
_cell_length_c   6.35
_cell_angle_alpha   116.09
_cell_angle_beta   102.84
_cell_angle_gamma   90.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAl2As
_chemical_formula_sum   'K1 Al2 As1'
_cell_volume   89.46
_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  0.0  0.0  0.0  1.0
  Al  Al1  1  0.24  0.24  0.81  1.0
  Al  Al2  1  0.76  0.76  0.33  1.0
  As  As3  1  -0.0  0.0  0.14  1.0

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