data_Mg2PAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21
_cell_length_b   8.21
_cell_length_c   8.21
_cell_angle_alpha   24.33
_cell_angle_beta   24.33
_cell_angle_gamma   24.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2PAu
_chemical_formula_sum   'Mg2 P1 Au1'
_cell_volume   82.63
_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
  Mg  Mg1  1  0.0  0.0  0.63  1.0
  Mg  Mg2  1  0.0  0.0  0.25  1.0
  P  P3  1  0.0  0.0  0.11  1.0
  Au  Au0  1  0.0  0.0  0.75  1.0

data_Mg2PAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.99
_cell_length_b   3.46
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   104.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2PAu
_chemical_formula_sum   'Mg4 P2 Au2'
_cell_volume   165.26
_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
  Mg  Mg0  2  0.0  0.0  0.37  1.0
  Mg  Mg1  2  0.0  0.0  0.75  1.0
  P  P2  2  0.0  0.0  0.89  1.0
  Au  Au3  2  0.0  0.0  0.25  1.0

Mg Mg P Au
Mg Mg P Au 0 3 o o o 1 2 o o o 