data_CaP6Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97
_cell_length_b   6.97
_cell_length_c   6.97
_cell_angle_alpha   48.29
_cell_angle_beta   48.29
_cell_angle_gamma   48.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP6Pt
_chemical_formula_sum   'Ca1 P6 Pt1'
_cell_volume   173.22
_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
  P  P1  1  0.59  0.85  0.12  1.0
  P  P2  1  0.3  0.3  0.12  1.0
  P  P3  1  0.11  0.86  0.12  1.0
  P  P4  1  0.41  0.15  0.31  1.0
  P  P5  1  0.7  0.7  0.31  1.0
  P  P6  1  0.89  0.14  0.31  1.0
  Pt  Pt7  1  0.0  0.0  0.22  1.0

data_CaP6Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   6.97
_cell_angle_alpha   65.86
_cell_angle_beta   65.86
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP6Pt
_chemical_formula_sum   'Ca1 P6 Pt1'
_cell_volume   173.22
_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
  P  P1  1  0.14  0.88  0.09  1.0
  P  P2  1  0.15  0.88  0.56  1.0
  P  P3  1  0.3  0.69  0.71  1.0
  P  P4  1  0.7  0.88  0.72  1.0
  P  P5  1  0.85  0.69  0.88  1.0
  P  P6  1  0.86  0.69  0.35  1.0
  Pt  Pt7  1  0.0  0.78  0.22  1.0

Ca P P P P P P Pt