data_K2MgSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   6.72
_cell_angle_alpha   100.1
_cell_angle_beta   100.1
_cell_angle_gamma   36.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2MgSb
_chemical_formula_sum   'K2 Mg1 Sb1'
_cell_volume   152.54
_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  0.52  0.0  0.67  1.0
  K  K1  1  0.0  0.0  0.93  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.26  0.0  0.3  1.0

data_K2MgSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   6.2
_cell_length_c   6.72
_cell_angle_alpha   100.1
_cell_angle_beta   90.0
_cell_angle_gamma   108.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2MgSb
_chemical_formula_sum   'K2 Mg1 Sb1'
_cell_volume   152.54
_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  0.48  0.33  1.0
  K  K1  1  0.0  1.0  0.07  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.74  0.7  1.0

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