data_Ca2PAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2PAu
_chemical_formula_sum   'Ca2 P1 Au1'
_cell_volume   102.71
_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  0.0  0.0  0.6  1.0
  Ca  Ca2  1  0.88  0.0  0.81  1.0
  P  P3  1  0.0  0.0  0.6  1.0
  Au  Au0  1  0.88  0.0  0.89  1.0

data_Ca2PAu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2PAu
_chemical_formula_sum   'Ca2 P1 Au1'
_cell_volume   102.8
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.6  1.0
  Ca  Ca1  1  0.88  0.0  0.81  1.0
  P  P2  1  0.0  0.0  0.6  1.0
  Au  Au3  1  0.88  0.0  0.89  1.0

Ca Ca P Au 0 2 o o o 1 3 o o o 