data_KZr8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49
_cell_length_b   7.49
_cell_length_c   7.49
_cell_angle_alpha   94.98
_cell_angle_beta   94.98
_cell_angle_gamma   145.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr8
_chemical_formula_sum   'K1 Zr8'
_cell_volume   225.99
_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
  Zr  Zr1  1  0.84  0.16  0.21  1.0
  Zr  Zr2  1  0.16  0.84  0.21  1.0
  Zr  Zr3  1  0.47  0.0  0.0  1.0
  Zr  Zr4  1  0.84  0.84  0.21  1.0
  Zr  Zr5  1  0.0  0.47  0.0  1.0
  Zr  Zr6  1  0.22  0.22  0.0  1.0
  Zr  Zr7  1  0.65  0.0  0.0  1.0
  Zr  Zr8  1  0.0  0.65  0.0  1.0

data_KZr8
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.41
_cell_length_b   14.31
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   107.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KZr8
_chemical_formula_sum   'K2 Zr16'
_cell_volume   451.98
_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
  Zr  Zr1  4  0.18  0.18  0.0  1.0
  Zr  Zr2  4  0.21  0.84  0.21  1.0
  Zr  Zr3  4  0.26  0.26  0.0  1.0
  Zr  Zr4  2  0.28  0.5  -0.0  1.0
  Zr  Zr5  2  0.36  0.0  0.21  1.0

K Zr Zr Zr Zr Zr Zr Zr Zr
K Zr Zr Zr Zr Zr Zr Zr Zr 0 6 o o o 0 4 - - o 1 7 o o o 2 8 o o o 3 7 o o o 5 8 o o o 