data_BaMgAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   137.75
_cell_angle_beta   137.75
_cell_angle_gamma   61.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgAu2
_chemical_formula_sum   'Ba1 Mg1 Au2'
_cell_volume   108.29
_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
  Ba  Ba2  1  0.0  0.25  0.68  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.25  0.0  0.68  1.0
  Au  Au1  1  0.0  0.0  0.36  1.0

data_BaMgAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   6.23
_cell_angle_alpha   111.13
_cell_angle_beta   111.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgAu2
_chemical_formula_sum   'Ba1 Mg1 Au2'
_cell_volume   108.29
_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
  Ba  Ba0  1  0.57  0.25  0.57  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.32  0.0  0.57  1.0
  Au  Au3  1  0.64  0.0  0.64  1.0

Ba Mg Au Au
Ba Mg Au Au 0 3 o o o 0 2 o o o 1 3 o o o 2 3 o o o 