data_KMgSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   5.02
_cell_length_c   8.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgSb2
_chemical_formula_sum   'K1 Mg1 Sb2'
_cell_volume   133.52
_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  0.65  0.51  0.83  1.0
  Mg  Mg1  1  0.0  0.0  0.06  1.0
  Sb  Sb2  1  0.65  0.51  0.42  1.0
  Sb  Sb3  1  0.0  0.0  0.85  1.0

data_KMgSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.02
_cell_length_c   8.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgSb2
_chemical_formula_sum   'K1 Mg1 Sb2'
_cell_volume   133.52
_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  0.65  0.51  0.83  1.0
  Mg  Mg1  1  0.0  0.0  0.06  1.0
  Sb  Sb2  1  0.0  0.0  0.85  1.0
  Sb  Sb3  1  0.65  0.51  0.42  1.0

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