data_K2YMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17
_cell_length_b   7.17
_cell_length_c   7.17
_cell_angle_alpha   132.69
_cell_angle_beta   132.69
_cell_angle_gamma   69.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2YMg
_chemical_formula_sum   'K2 Y1 Mg1'
_cell_volume   195.29
_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  0.88  0.95  1.0
  K  K1  1  0.88  0.0  0.95  1.0
  Y  Y3  1  0.0  0.0  0.9  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0

data_K2YMg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.13
_cell_length_b   8.13
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   124.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2YMg
_chemical_formula_sum   'K4 Y2 Mg2'
_cell_volume   390.57
_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  4  0.06  0.06  0.07  1.0
  Y  Y1  2  0.0  0.0  0.9  1.0
  Mg  Mg2  2  0.0  0.0  0.0  1.0

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