data_KMg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   8.55
_cell_angle_alpha   107.89
_cell_angle_beta   107.89
_cell_angle_gamma   27.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg5
_chemical_formula_sum   'K1 Mg5'
_cell_volume   164.72
_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  0.22  0.0  0.16  1.0
  Mg  Mg1  1  0.8  0.0  0.23  1.0
  Mg  Mg2  1  0.52  0.0  0.14  1.0
  Mg  Mg3  1  0.95  0.0  0.85  1.0
  Mg  Mg4  1  0.54  0.0  0.29  1.0
  Mg  Mg5  1  0.98  0.0  0.3  1.0

data_KMg5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   6.58
_cell_length_c   8.55
_cell_angle_alpha   107.89
_cell_angle_beta   90.0
_cell_angle_gamma   103.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg5
_chemical_formula_sum   'K1 Mg5'
_cell_volume   164.72
_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  0.78  0.84  1.0
  Mg  Mg1  1  0.0  0.02  0.7  1.0
  Mg  Mg2  1  0.0  0.05  0.15  1.0
  Mg  Mg3  1  0.0  0.2  0.77  1.0
  Mg  Mg4  1  0.0  0.46  0.71  1.0
  Mg  Mg5  1  0.0  0.48  0.86  1.0

K Mg Mg Mg Mg Mg
K Mg Mg Mg Mg Mg 0 5 - o o 0 2 o o o 0 4 o o o 0 3 - o - 1 5 o o o 2 4 o o o 3 3 + - o 