data_KCaPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaPt2
_chemical_formula_sum   'K1 Ca1 Pt2'
_cell_volume   120.04
_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  K1  1  0.0  0.0  0.52  1.0
  Ca  Ca0  1  0.56  0.0  0.42  1.0
  Pt  Pt2  1  0.56  0.0  0.06  1.0
  Pt  Pt3  1  0.0  0.0  0.36  1.0

data_KCaPt2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KCaPt2
_chemical_formula_sum   'K1 Ca1 Pt2'
_cell_volume   120.06
_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  0.52  1.0
  Ca  Ca1  1  0.56  0.0  0.42  1.0
  Pt  Pt2  1  0.0  0.0  0.36  1.0
  Pt  Pt3  1  0.56  0.0  0.06  1.0

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