data_MoAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   147.76
_cell_angle_beta   130.4
_cell_angle_gamma   60.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAu2
_chemical_formula_sum   'Mo1 Au2'
_cell_volume   51.26
_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
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.93  1.0
  Au  Au1  1  0.0  0.0  0.77  1.0

data_MoAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.22
_cell_length_c   5.03
_cell_angle_alpha   114.8
_cell_angle_beta   106.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAu2
_chemical_formula_sum   'Mo1 Au2'
_cell_volume   51.26
_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
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.77  0.77  1.0
  Au  Au2  1  0.0  0.93  0.93  1.0

Mo Au Au