data_LaP2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaP2Au
_chemical_formula_sum   'La1 P2 Au1'
_cell_volume   82.35
_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
  La  La1  1  0.0  0.0  0.6  1.0
  P  P2  1  0.45  0.0  0.23  1.0
  P  P3  1  0.0  0.0  0.49  1.0
  Au  Au0  1  0.45  0.0  0.55  1.0

data_LaP2Au
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LaP2Au
_chemical_formula_sum   'La1 P2 Au1'
_cell_volume   82.36
_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
  La  La0  1  0.0  0.0  0.6  1.0
  P  P1  1  0.0  0.0  0.49  1.0
  P  P2  1  0.45  0.0  0.23  1.0
  Au  Au3  1  0.45  0.0  0.55  1.0

La P P Au
La P P Au 0 2 o o o 0 3 o o o 1 2 o o o 1 2 + o o 1 3 o o o 2 3 o o o 