data_BaMo2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.91
_cell_angle_alpha   101.72
_cell_angle_beta   101.72
_cell_angle_gamma   35.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMo2Au
_chemical_formula_sum   'Ba1 Mo2 Au1'
_cell_volume   101.84
_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  Ba1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.52  0.0  0.58  1.0
  Mo  Mo3  1  0.73  0.0  0.19  1.0
  Au  Au0  1  0.63  0.0  0.89  1.0

data_BaMo2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.52
_cell_length_c   5.91
_cell_angle_alpha   101.72
_cell_angle_beta   90.0
_cell_angle_gamma   107.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMo2Au
_chemical_formula_sum   'Ba1 Mo2 Au1'
_cell_volume   101.84
_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  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.27  0.81  1.0
  Mo  Mo2  1  0.0  0.48  0.42  1.0
  Au  Au3  1  0.0  0.37  0.11  1.0

Ba Mo Mo Au