data_ScBMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   37.79
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBMo2
_chemical_formula_sum   'Sc1 B1 Mo2'
_cell_volume   62.37
_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
  Sc  Sc3  1  0.93  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.7  1.0
  Mo  Mo1  1  0.93  0.0  0.06  1.0
  Mo  Mo2  1  0.0  0.0  0.66  1.0

data_ScBMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   3.86
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   108.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBMo2
_chemical_formula_sum   'Sc1 B1 Mo2'
_cell_volume   62.37
_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
  Sc  Sc0  1  1.0  0.93  1.0  1.0
  B  B1  1  0.3  0.0  0.3  1.0
  Mo  Mo2  1  0.34  0.0  0.34  1.0
  Mo  Mo3  1  0.94  0.93  0.94  1.0

Sc B Mo Mo