data_KMg6Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   58.12
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg6Sb
_chemical_formula_sum   'K1 Mg6 Sb1'
_cell_volume   207.94
_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  0.63  0.0  0.99  1.0
  Mg  Mg1  1  0.63  0.36  0.97  1.0
  Mg  Mg2  1  0.63  0.64  0.97  1.0
  Mg  Mg3  1  0.0  0.38  0.91  1.0
  Mg  Mg4  1  0.0  0.62  0.91  1.0
  Mg  Mg5  1  0.0  0.0  0.04  1.0
  Mg  Mg6  1  0.0  0.0  0.96  1.0
  Sb  Sb7  1  0.63  0.0  0.92  1.0

data_KMg6Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.27
_cell_length_b   6.62
_cell_length_c   6.82
_cell_angle_alpha   119.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg6Sb
_chemical_formula_sum   'K1 Mg6 Sb1'
_cell_volume   207.94
_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  0.37  0.99  0.99  1.0
  Mg  Mg1  1  -0.0  0.91  0.53  1.0
  Mg  Mg2  1  0.0  0.04  0.04  1.0
  Mg  Mg3  1  0.0  0.96  0.96  1.0
  Mg  Mg4  1  0.0  0.91  0.3  1.0
  Mg  Mg5  1  0.37  0.97  0.61  1.0
  Mg  Mg6  1  0.37  0.97  0.32  1.0
  Sb  Sb7  1  0.37  0.92  0.92  1.0

K Mg Mg Mg Mg Mg Mg Sb
K Mg Mg Mg Mg Mg Mg Sb 0 7 o o o 0 1 o o o 1 3 + o o 1 2 o o o 2 4 + o o 2 7 o + o 3 4 o o o 5 6 o o - 