data_KMg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Sb
_chemical_formula_sum   'K1 Mg2 Sb1'
_cell_volume   124.41
_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  0.95  1.0
  Mg  Mg1  1  0.95  0.95  0.54  1.0
  Mg  Mg2  1  0.0  0.0  0.24  1.0
  Sb  Sb3  1  0.95  0.95  0.5  1.0

data_KMg2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KMg2Sb
_chemical_formula_sum   'K2 Mg4 Sb2'
_cell_volume   248.83
_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  0.95  1.0
  Mg  Mg1  2  0.0  0.0  0.24  1.0
  Mg  Mg2  2  0.45  0.5  0.54  1.0
  Sb  Sb3  2  0.45  0.5  0.5  1.0

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