data_Ca3Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   10.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Pt
_chemical_formula_sum   'Ca12 Pt4'
_cell_volume   439.41
_cell_formula_units_Z   4
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  0.29  0.97  0.0  1.0
  Ca  Ca1  1  0.29  0.97  0.39  1.0
  Ca  Ca2  1  0.0  0.87  0.09  1.0
  Ca  Ca3  1  0.19  0.0  0.09  1.0
  Ca  Ca4  1  0.62  0.94  0.7  1.0
  Ca  Ca5  1  0.43  0.0  0.0  1.0
  Ca  Ca6  1  0.43  0.0  0.39  1.0
  Ca  Ca7  1  0.71  0.97  0.0  1.0
  Ca  Ca8  1  0.71  0.97  0.39  1.0
  Ca  Ca9  1  0.81  0.0  0.09  1.0
  Ca  Ca10  1  0.24  0.94  0.7  1.0
  Ca  Ca11  1  0.43  0.07  0.7  1.0
  Pt  Pt12  1  0.0  0.0  0.0  1.0
  Pt  Pt13  1  0.0  0.0  0.39  1.0
  Pt  Pt14  1  0.0  0.96  0.7  1.0
  Pt  Pt15  1  0.43  0.98  0.09  1.0

data_Ca3Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   10.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Pt
_chemical_formula_sum   'Ca12 Pt4'
_cell_volume   439.41
_cell_formula_units_Z   4
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  0.87  0.09  1.0
  Ca  Ca1  1  0.19  0.0  0.09  1.0
  Ca  Ca2  1  0.24  0.94  0.7  1.0
  Ca  Ca3  1  0.29  0.97  0.0  1.0
  Ca  Ca4  1  0.29  0.97  0.39  1.0
  Ca  Ca5  1  0.43  0.0  0.0  1.0
  Ca  Ca6  1  0.43  0.0  0.39  1.0
  Ca  Ca7  1  0.43  0.07  0.7  1.0
  Ca  Ca8  1  0.62  0.94  0.7  1.0
  Ca  Ca9  1  0.71  0.97  0.0  1.0
  Ca  Ca10  1  0.71  0.97  0.39  1.0
  Ca  Ca11  1  0.81  0.0  0.09  1.0
  Pt  Pt12  1  0.0  0.0  0.0  1.0
  Pt  Pt13  1  0.0  0.0  0.39  1.0
  Pt  Pt14  1  0.0  0.96  0.7  1.0
  Pt  Pt15  1  0.43  0.98  0.09  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Pt Pt Pt Pt