data_MgScOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScOs2
_chemical_formula_sum   'Mg1 Sc1 Os2'
_cell_volume   64.25
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.41  1.0
  Os  Os1  1  0.56  0.0  0.23  1.0
  Os  Os2  1  0.56  0.0  0.59  1.0

data_MgScOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScOs2
_chemical_formula_sum   'Mg1 Sc1 Os2'
_cell_volume   64.25
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.41  1.0
  Os  Os2  1  0.56  0.0  0.23  1.0
  Os  Os3  1  0.56  0.0  0.59  1.0

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