data_ScMn2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.09
_cell_length_b   8.09
_cell_length_c   8.09
_cell_angle_alpha   21.01
_cell_angle_beta   21.01
_cell_angle_gamma   21.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn2Mo
_chemical_formula_sum   'Sc1 Mn2 Mo1'
_cell_volume   59.51
_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  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.0  0.0  0.76  1.0
  Mn  Mn1  1  0.0  0.0  0.95  1.0
  Mo  Mo2  1  0.0  0.0  0.86  1.0

data_ScMn2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.11
_cell_length_b   2.95
_cell_length_c   8.09
_cell_angle_alpha   90.0
_cell_angle_beta   102.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScMn2Mo
_chemical_formula_sum   'Sc2 Mn4 Mo2'
_cell_volume   119.02
_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  0.0  1.0
  Mn  Mn1  2  -0.0  0.0  0.24  1.0
  Mn  Mn2  2  0.0  0.0  0.05  1.0
  Mo  Mo3  2  0.0  0.0  0.14  1.0

Sc Mn Mn Mo