data_KCeMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   60.98
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCeMg6
_chemical_formula_sum   'K1 Ce1 Mg6'
_cell_volume   226.48
_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  0.13  1.0
  Ce  Ce1  1  0.7  0.0  0.82  1.0
  Mg  Mg2  1  0.0  0.26  0.01  1.0
  Mg  Mg3  1  0.0  0.74  0.01  1.0
  Mg  Mg4  1  0.0  0.0  0.97  1.0
  Mg  Mg5  1  0.7  0.37  0.96  1.0
  Mg  Mg6  1  0.7  0.63  0.96  1.0
  Mg  Mg7  1  0.7  0.0  0.85  1.0

data_KCeMg6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.41
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   119.02
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCeMg6
_chemical_formula_sum   'K1 Ce1 Mg6'
_cell_volume   226.48
_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  0.87  1.0
  Ce  Ce1  1  0.3  0.0  0.18  1.0
  Mg  Mg2  1  -0.0  0.74  0.99  1.0
  Mg  Mg3  1  0.0  0.0  0.03  1.0
  Mg  Mg4  1  0.0  0.26  0.99  1.0
  Mg  Mg5  1  0.3  0.0  0.15  1.0
  Mg  Mg6  1  0.3  0.37  0.04  1.0
  Mg  Mg7  1  0.3  0.63  0.04  1.0

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