data_CaPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   6.51
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   91.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPt
_chemical_formula_sum   'Ca6 Pt6'
_cell_volume   264.34
_cell_formula_units_Z   6
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
  Ca  Ca0  1  0.84  0.72  0.0  1.0
  Ca  Ca1  1  0.39  0.0  0.35  1.0
  Ca  Ca2  1  0.0  0.25  0.0  1.0
  Ca  Ca3  1  0.1  0.0  0.8  1.0
  Ca  Ca4  1  0.84  0.78  0.0  1.0
  Ca  Ca5  1  0.0  0.0  0.0  1.0
  Pt  Pt6  1  0.94  0.64  0.25  1.0
  Pt  Pt7  1  0.56  0.87  0.9  1.0
  Pt  Pt8  1  0.86  0.25  0.77  1.0
  Pt  Pt9  1  0.94  0.87  0.25  1.0
  Pt  Pt10  1  0.56  0.64  0.9  1.0
  Pt  Pt11  1  0.63  0.25  0.37  1.0

data_CaPt
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.69
_cell_length_b   6.51
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   91.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPt
_chemical_formula_sum   'Ca6 Pt6'
_cell_volume   264.34
_cell_formula_units_Z   6
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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.25  0.0  1.0
  Ca  Ca2  1  0.1  0.0  0.8  1.0
  Ca  Ca3  1  0.39  0.0  0.35  1.0
  Ca  Ca4  1  0.84  0.72  0.0  1.0
  Ca  Ca5  1  0.84  0.78  0.0  1.0
  Pt  Pt6  1  0.56  0.64  0.9  1.0
  Pt  Pt7  1  0.56  0.87  0.9  1.0
  Pt  Pt8  1  0.63  0.25  0.37  1.0
  Pt  Pt9  1  0.86  0.25  0.77  1.0
  Pt  Pt10  1  0.94  0.64  0.25  1.0
  Pt  Pt11  1  0.94  0.87  0.25  1.0

Ca Ca Ca Ca Ca Ca Pt Pt Pt Pt Pt Pt
Ca Ca Ca Ca Ca Ca Pt Pt Pt Pt Pt Pt 0 4 o o o 0 10 o o - 1 11 o o o 2 8 - o - 2 5 o o o 3 5 o o + 3 8 - o o 4 5 + + o 4 7 o o - 6 9 o o o 7 10 o o o 