data_KLa2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   6.06
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLa2Mg
_chemical_formula_sum   'K1 La2 Mg1'
_cell_volume   149.79
_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  0.95  0.03  0.0  1.0
  La  La1  1  0.95  0.0  0.16  1.0
  La  La2  1  0.0  0.03  0.16  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0

data_KLa2Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   6.06
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLa2Mg
_chemical_formula_sum   'K1 La2 Mg1'
_cell_volume   149.79
_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  0.95  0.03  0.0  1.0
  La  La1  1  0.0  0.03  0.16  1.0
  La  La2  1  0.95  0.0  0.16  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0

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