data_KSrZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37
_cell_length_b   7.37
_cell_length_c   7.37
_cell_angle_alpha   154.01
_cell_angle_beta   126.14
_cell_angle_gamma   60.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrZr2
_chemical_formula_sum   'K1 Sr1 Zr2'
_cell_volume   140.77
_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  0.58  1.0
  Sr  Sr1  1  0.66  0.0  0.98  1.0
  Zr  Zr2  1  0.0  0.0  0.28  1.0
  Zr  Zr3  1  0.0  0.34  0.6  1.0

data_KSrZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   6.68
_cell_length_c   7.37
_cell_angle_alpha   116.93
_cell_angle_beta   102.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrZr2
_chemical_formula_sum   'K1 Sr1 Zr2'
_cell_volume   140.77
_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  0.42  0.42  0.42  1.0
  Sr  Sr1  1  0.68  0.02  0.68  1.0
  Zr  Zr2  1  0.4  0.74  0.74  1.0
  Zr  Zr3  1  0.72  0.72  0.72  1.0

K Sr Zr Zr
K Sr Zr Zr 0 3 o o o 0 2 o o o 1 3 + o + 1 2 + o + 2 3 o o o 