data_K2MgSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74
_cell_length_b   6.74
_cell_length_c   6.74
_cell_angle_alpha   139.11
_cell_angle_beta   127.38
_cell_angle_gamma   68.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2MgSb
_chemical_formula_sum   'K2 Mg1 Sb1'
_cell_volume   156.21
_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  0.8  1.0
  K  K1  1  0.35  0.0  0.01  1.0
  Mg  Mg2  1  0.0  0.0  0.22  1.0
  Sb  Sb3  1  0.0  0.99  0.21  1.0

data_K2MgSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.71
_cell_length_b   5.97
_cell_length_c   6.74
_cell_angle_alpha   116.31
_cell_angle_beta   110.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2MgSb
_chemical_formula_sum   'K2 Mg1 Sb1'
_cell_volume   156.21
_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  0.01  0.65  1.0
  K  K1  1  0.0  0.8  0.8  1.0
  Mg  Mg2  1  0.0  0.22  0.22  1.0
  Sb  Sb3  1  0.01  0.23  0.23  1.0

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