data_K2AlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   129.76
_cell_angle_beta   129.76
_cell_angle_gamma   73.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2AlBr
_chemical_formula_sum   'K2 Al1 Br1'
_cell_volume   151.19
_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  0.72  0.56  1.0
  K  K3  1  0.72  0.0  0.56  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.12  1.0

data_K2AlBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.69
_cell_length_b   7.69
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   126.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2AlBr
_chemical_formula_sum   'K4 Al2 Br2'
_cell_volume   302.38
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.14  0.14  0.84  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.0  0.0  0.12  1.0

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