data_Sc4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   95.87
_cell_angle_beta   95.87
_cell_angle_gamma   142.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4Mo
_chemical_formula_sum   'Sc4 Mo1'
_cell_volume   109.1
_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  Sc1  1  0.1  0.36  0.84  1.0
  Sc  Sc2  1  0.21  0.75  0.0  1.0
  Sc  Sc3  1  0.75  0.49  0.0  1.0
  Sc  Sc4  1  0.64  0.1  0.84  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0

data_Sc4Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   84.13
_cell_angle_beta   71.35
_cell_angle_gamma   71.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4Mo
_chemical_formula_sum   'Sc4 Mo1'
_cell_volume   109.1
_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  0.26  0.84  0.54  1.0
  Sc  Sc1  1  0.49  0.0  0.26  1.0
  Sc  Sc2  1  0.52  0.84  0.74  1.0
  Sc  Sc3  1  0.75  0.0  0.46  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0

Sc Sc Sc Sc Mo
Sc Sc Sc Sc Mo 0 3 - o o 0 1 o o + 0 4 o o + 1 2 - o o 1 3 o + - 2 4 + + o 2 3 o o - 