data_KMg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   5.54
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   94.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Sb
_chemical_formula_sum   'K1 Mg2 Sb1'
_cell_volume   117.06
_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  0.0  1.0
  Mg  Mg1  1  0.15  0.77  0.75  1.0
  Mg  Mg2  1  0.73  0.77  0.51  1.0
  Sb  Sb3  1  0.44  0.0  0.13  1.0

data_KMg2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   5.54
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   94.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Sb
_chemical_formula_sum   'K1 Mg2 Sb1'
_cell_volume   117.06
_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  0.0  1.0
  Mg  Mg1  1  0.15  0.77  0.75  1.0
  Mg  Mg2  1  0.73  0.77  0.51  1.0
  Sb  Sb3  1  0.44  0.0  0.13  1.0

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