data_KMnZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnZn2
_chemical_formula_sum   'K1 Mn1 Zn2'
_cell_volume   85.88
_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
  Mn  Mn1  1  0.0  0.0  0.9  1.0
  Zn  Zn2  1  0.66  0.66  0.2  1.0
  Zn  Zn3  1  0.66  0.66  0.59  1.0

data_KMnZn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KMnZn2
_chemical_formula_sum   'K2 Mn2 Zn4'
_cell_volume   171.75
_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  0.0  1.0
  Mn  Mn1  2  0.0  0.0  0.9  1.0
  Zn  Zn2  2  0.16  0.5  0.2  1.0
  Zn  Zn3  2  0.16  0.5  0.59  1.0

K Mn Zn Zn
K Mn Zn Zn 0 1 o o - 0 2 - - o 0 3 - - - 1 3 o - o 1 3 - o o 1 3 - - o 2 3 o o o 3 3 + o o 3 3 o + o 