data_BaRe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.8
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   92.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2Mo
_chemical_formula_sum   'Ba1 Re2 Mo1'
_cell_volume   89.15
_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  0.87  0.9  0.86  1.0
  Re  Re2  1  0.88  0.9  0.08  1.0
  Re  Re3  1  0.47  0.0  0.2  1.0
  Mo  Mo1  1  0.18  0.0  0.59  1.0

data_BaRe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.8
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   92.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2Mo
_chemical_formula_sum   'Ba1 Re2 Mo1'
_cell_volume   89.15
_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  0.87  0.9  0.86  1.0
  Re  Re1  1  0.47  0.0  0.2  1.0
  Re  Re2  1  0.88  0.9  0.08  1.0
  Mo  Mo3  1  0.18  0.0  0.59  1.0

Ba Re Re Mo