data_KZr2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   5.68
_cell_angle_alpha   110.53
_cell_angle_beta   110.53
_cell_angle_gamma   27.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Pt
_chemical_formula_sum   'K1 Zr2 Pt1'
_cell_volume   100.46
_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  Zr2  1  0.12  0.0  0.62  1.0
  Zr  Zr3  1  0.36  0.0  0.68  1.0
  Pt  Pt1  1  0.24  0.0  0.65  1.0

data_KZr2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   5.68
_cell_length_c   6.44
_cell_angle_alpha   110.53
_cell_angle_beta   103.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Pt
_chemical_formula_sum   'K1 Zr2 Pt1'
_cell_volume   100.46
_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  0.0  0.62  0.12  1.0
  Zr  Zr2  1  0.0  0.68  0.36  1.0
  Pt  Pt3  1  0.0  0.65  0.24  1.0

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