data_KZrGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrGe2
_chemical_formula_sum   'K1 Zr1 Ge2'
_cell_volume   88.82
_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  K2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.46  0.0  0.0  1.0
  Ge  Ge0  1  0.73  0.86  0.5  1.0
  Ge  Ge1  1  0.73  0.14  0.5  1.0

data_KZrGe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.5
_cell_length_b   3.0
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   102.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KZrGe2
_chemical_formula_sum   'K1 Zr1 Ge2'
_cell_volume   88.82
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Zr  Zr1  1  0.46  0.0  0.0  1.0
  Ge  Ge2  1  0.73  0.5  0.14  1.0
  Ge  Ge3  1  0.73  0.5  0.86  1.0

K Zr Ge Ge
K Zr Ge Ge 0 2 - - - 0 2 - - o 0 3 - o - 0 3 - o o 0 1 o o o 1 2 o - - 1 2 o - o 1 3 o o - 1 3 o o o 2 3 o + o 