data_BaFeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   4.49
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeMo2
_chemical_formula_sum   'Ba1 Fe1 Mo2'
_cell_volume   75.59
_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  0.6  0.24  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.24  0.63  1.0
  Mo  Mo3  1  0.6  0.0  0.63  1.0

data_BaFeMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.49
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeMo2
_chemical_formula_sum   'Ba1 Fe1 Mo2'
_cell_volume   75.59
_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  0.6  0.24  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.24  0.63  1.0
  Mo  Mo3  1  0.6  0.0  0.63  1.0

Ba Fe Mo Mo
Ba Fe Mo Mo 0 1 + o o 2 3 - o o 