data_ScCo2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.99
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCo2Mo
_chemical_formula_sum   'Sc1 Co2 Mo1'
_cell_volume   57.05
_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
  Co  Co0  1  0.44  0.5  0.82  1.0
  Co  Co1  1  0.44  0.5  0.81  1.0
  Mo  Mo2  1  0.0  0.0  0.32  1.0

data_ScCo2Mo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.87
_cell_length_b   2.99
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScCo2Mo
_chemical_formula_sum   'Sc1 Co2 Mo1'
_cell_volume   57.05
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.0  1.0
  Co  Co1  1  0.44  0.5  0.81  1.0
  Co  Co2  1  0.44  0.5  0.82  1.0
  Mo  Mo3  1  0.0  0.0  0.32  1.0

Sc Co Co Mo
Sc Co Co Mo 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 3 o o o 1 2 o o o 