data_CaPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   4.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPt5
_chemical_formula_sum   'Ca1 Pt5'
_cell_volume   111.6
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.65  0.33  0.22  1.0
  Pt  Pt2  1  0.69  0.0  0.22  1.0
  Pt  Pt3  1  0.35  0.33  0.22  1.0
  Pt  Pt4  1  0.0  0.11  0.0  1.0
  Pt  Pt5  1  0.69  0.56  0.0  1.0

data_CaPt5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPt5
_chemical_formula_sum   'Ca1 Pt5'
_cell_volume   111.6
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  -0.0  0.69  0.56  1.0
  Pt  Pt2  1  -0.0  0.0  0.11  1.0
  Pt  Pt3  1  0.22  0.35  0.33  1.0
  Pt  Pt4  1  0.22  0.65  0.33  1.0
  Pt  Pt5  1  0.22  0.69  0.0  1.0

Ca Pt Pt Pt Pt Pt
Ca Pt Pt Pt Pt Pt 0 4 o o o 0 2 - o o 0 3 o o o 1 5 o o o 1 3 o o o 1 2 o o o 2 4 + o o 3 4 o o o 3 5 o o o 