data_Sc2MoOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   145.51
_cell_angle_beta   127.21
_cell_angle_gamma   64.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MoOs
_chemical_formula_sum   'Sc2 Mo1 Os1'
_cell_volume   69.57
_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  0.6  0.0  0.37  1.0
  Sc  Sc3  1  0.0  0.39  0.18  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.0  0.0  0.55  1.0

data_Sc2MoOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.79
_cell_length_c   5.38
_cell_angle_alpha   116.39
_cell_angle_beta   107.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MoOs
_chemical_formula_sum   'Sc2 Mo1 Os1'
_cell_volume   69.57
_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  0.0  0.37  0.77  1.0
  Sc  Sc1  1  0.61  0.79  0.79  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.55  0.55  1.0

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