data_Sc2BeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99
_cell_length_b   8.99
_cell_length_c   8.99
_cell_angle_alpha   19.67
_cell_angle_beta   19.67
_cell_angle_gamma   19.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BeMo
_chemical_formula_sum   'Sc2 Be1 Mo1'
_cell_volume   71.9
_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  Sc2  1  0.0  0.0  0.74  1.0
  Sc  Sc3  1  0.0  0.0  0.69  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.22  1.0

data_Sc2BeMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.32
_cell_length_b   3.07
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   101.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2BeMo
_chemical_formula_sum   'Sc4 Be2 Mo2'
_cell_volume   143.79
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.26  1.0
  Sc  Sc1  2  -0.0  0.0  0.31  1.0
  Be  Be2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  2  -0.0  0.0  0.78  1.0

Sc Sc Be Mo
Sc Sc Be Mo 0 1 o o o 2 3 o o o 