data_NiP2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiP2Au
_chemical_formula_sum   'Ni1 P2 Au1'
_cell_volume   59.56
_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
  Ni  Ni1  1  0.0  0.0  0.01  1.0
  P  P2  1  0.4  0.4  0.18  1.0
  P  P3  1  0.0  0.0  0.93  1.0
  Au  Au0  1  0.4  0.4  0.95  1.0

data_NiP2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiP2Au
_chemical_formula_sum   'Ni2 P4 Au2'
_cell_volume   119.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ni  Ni0  2  0.0  0.0  0.01  1.0
  P  P1  2  0.0  0.0  0.93  1.0
  P  P2  2  0.4  0.0  0.18  1.0
  Au  Au3  2  0.4  0.0  0.95  1.0

Ni P P Au
Ni P P Au 0 2 o o - 0 1 o o o 0 3 o o - 1 3 o o - 2 3 o o o 