data_KCaPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   7.71
_cell_angle_alpha   151.86
_cell_angle_beta   151.86
_cell_angle_gamma   40.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaPt
_chemical_formula_sum   'K1 Ca1 Pt1'
_cell_volume   101.86
_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  0.35  1.0
  Ca  Ca0  1  0.0  0.0  0.86  1.0
  Pt  Pt2  1  0.0  0.0  0.27  1.0

data_KCaPt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   110.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCaPt
_chemical_formula_sum   'K2 Ca2 Pt2'
_cell_volume   203.71
_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  0.35  0.0  0.35  1.0
  Ca  Ca1  2  0.36  0.5  0.86  1.0
  Pt  Pt2  2  0.27  0.0  0.27  1.0

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