data_KMgCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.42
_cell_length_b   11.42
_cell_length_c   11.42
_cell_angle_alpha   19.62
_cell_angle_beta   19.62
_cell_angle_gamma   19.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgCl2
_chemical_formula_sum   'K1 Mg1 Cl2'
_cell_volume   147.05
_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  0.0  0.91  1.0
  Mg  Mg3  1  0.0  0.0  0.2  1.0
  Cl  Cl0  1  0.0  0.0  0.24  1.0
  Cl  Cl1  1  0.0  0.0  0.66  1.0

data_KMgCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.74
_cell_length_b   3.89
_cell_length_c   11.42
_cell_angle_alpha   90.0
_cell_angle_beta   101.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KMgCl2
_chemical_formula_sum   'K2 Mg2 Cl4'
_cell_volume   294.09
_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  2  -0.0  0.0  0.09  1.0
  Mg  Mg1  2  -0.0  0.0  0.8  1.0
  Cl  Cl2  2  -0.0  0.0  0.34  1.0
  Cl  Cl3  2  -0.0  0.0  0.76  1.0

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