data_ZrP2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   3.83
_cell_angle_alpha   97.27
_cell_angle_beta   97.27
_cell_angle_gamma   36.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrP2Au
_chemical_formula_sum   'Zr1 P2 Au1'
_cell_volume   71.57
_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
  Zr  Zr3  1  0.78  0.0  0.54  1.0
  P  P1  1  0.78  0.0  0.51  1.0
  P  P2  1  0.98  0.0  0.31  1.0
  Au  Au0  1  0.2  0.0  0.14  1.0

data_ZrP2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   3.83
_cell_length_c   5.62
_cell_angle_alpha   97.27
_cell_angle_beta   108.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrP2Au
_chemical_formula_sum   'Zr1 P2 Au1'
_cell_volume   71.57
_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
  Zr  Zr0  1  0.0  0.54  0.78  1.0
  P  P1  1  0.0  0.31  0.98  1.0
  P  P2  1  0.0  0.51  0.78  1.0
  Au  Au3  1  0.0  0.14  0.2  1.0

Zr P P Au