data_KZr2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96
_cell_length_b   8.96
_cell_length_c   8.96
_cell_angle_alpha   158.43
_cell_angle_beta   153.23
_cell_angle_gamma   34.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Si
_chemical_formula_sum   'K1 Zr2 Si1'
_cell_volume   119.02
_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  0.07  0.3  1.0
  Zr  Zr2  1  0.0  0.07  0.76  1.0
  Zr  Zr3  1  0.0  0.0  0.59  1.0
  Si  Si1  1  0.0  0.0  0.01  1.0

data_KZr2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.15
_cell_length_c   8.96
_cell_angle_alpha   103.39
_cell_angle_beta   100.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Si
_chemical_formula_sum   'K1 Zr2 Si1'
_cell_volume   119.02
_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  0.7  0.78  0.78  1.0
  Zr  Zr1  1  0.24  0.31  0.31  1.0
  Zr  Zr2  1  0.41  0.41  0.41  1.0
  Si  Si3  1  0.99  0.99  0.99  1.0

K Zr Zr Si
K Zr Zr Si 0 3 o o o 1 2 o o o 