data_Mg2ScOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   4.89
_cell_angle_alpha   111.65
_cell_angle_beta   111.65
_cell_angle_gamma   37.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScOs
_chemical_formula_sum   'Mg2 Sc1 Os1'
_cell_volume   75.35
_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  0.03  0.0  0.41  1.0
  Mg  Mg1  1  0.84  0.0  0.38  1.0
  Sc  Sc3  1  0.19  0.0  0.36  1.0
  Os  Os2  1  0.09  0.0  0.11  1.0

data_Mg2ScOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.89
_cell_length_c   5.26
_cell_angle_alpha   111.65
_cell_angle_beta   108.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScOs
_chemical_formula_sum   'Mg2 Sc1 Os1'
_cell_volume   75.35
_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  0.38  0.84  1.0
  Mg  Mg1  1  0.0  0.41  0.03  1.0
  Sc  Sc2  1  0.0  0.36  0.19  1.0
  Os  Os3  1  0.0  0.11  0.09  1.0

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