data_CaP2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   4.49
_cell_length_c   4.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP2Au
_chemical_formula_sum   'Ca1 P2 Au1'
_cell_volume   73.23
_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  Ca1  1  0.88  0.24  0.0  1.0
  P  P2  1  0.97  0.24  0.17  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.85  0.0  0.17  1.0

data_CaP2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   4.34
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP2Au
_chemical_formula_sum   'Ca1 P2 Au1'
_cell_volume   73.23
_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  0.12  0.0  0.76  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.03  0.83  0.76  1.0
  Au  Au3  1  0.15  0.83  0.0  1.0

Ca P P Au