data_KMgCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.5
_cell_length_b   7.5
_cell_length_c   7.5
_cell_angle_alpha   150.93
_cell_angle_beta   147.15
_cell_angle_gamma   44.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgCl2
_chemical_formula_sum   'K1 Mg1 Cl2'
_cell_volume   110.89
_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  0.12  0.66  1.0
  Mg  Mg3  1  0.0  0.0  0.9  1.0
  Cl  Cl0  1  0.0  0.12  0.07  1.0
  Cl  Cl1  1  0.0  0.0  0.2  1.0

data_KMgCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   4.24
_cell_length_c   7.5
_cell_angle_alpha   106.42
_cell_angle_beta   104.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgCl2
_chemical_formula_sum   'K1 Mg1 Cl2'
_cell_volume   110.89
_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  0.88  0.54  0.54  1.0
  Mg  Mg1  1  0.0  0.9  0.9  1.0
  Cl  Cl2  1  0.0  0.2  0.2  1.0
  Cl  Cl3  1  0.88  0.95  0.95  1.0

K Mg Cl Cl
K Mg Cl Cl 0 3 o o o 0 1 o o o 0 2 o o + 1 2 o o + 2 3 o o o 