data_NaMg2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.31
_cell_length_b   10.31
_cell_length_c   10.31
_cell_angle_alpha   16.53
_cell_angle_beta   16.53
_cell_angle_gamma   16.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg2Os
_chemical_formula_sum   'Na1 Mg2 Os1'
_cell_volume   77.36
_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
  Na  Na2  1  0.0  0.0  0.0  1.0
  Mg  Mg0  1  0.0  0.0  0.23  1.0
  Mg  Mg1  1  0.0  0.0  0.27  1.0
  Os  Os3  1  0.0  0.0  0.25  1.0

data_NaMg2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.13
_cell_length_b   2.96
_cell_length_c   10.31
_cell_angle_alpha   90.0
_cell_angle_beta   99.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaMg2Os
_chemical_formula_sum   'Na2 Mg4 Os2'
_cell_volume   154.72
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Mg  Mg1  2  0.0  0.0  0.73  1.0
  Mg  Mg2  2  0.0  0.0  0.77  1.0
  Os  Os3  2  0.0  0.0  0.75  1.0

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