data_MgNb2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   8.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Os
_chemical_formula_sum   'Mg1 Nb2 Os1'
_cell_volume   72.96
_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
  Nb  Nb1  1  0.47  0.47  0.43  1.0
  Nb  Nb2  1  0.47  0.47  0.97  1.0
  Os  Os3  1  0.0  0.0  0.2  1.0

data_MgNb2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   8.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgNb2Os
_chemical_formula_sum   'Mg2 Nb4 Os2'
_cell_volume   145.92
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Nb  Nb1  2  0.47  0.0  0.43  1.0
  Nb  Nb2  2  0.47  0.0  0.97  1.0
  Os  Os3  2  0.0  0.0  0.2  1.0

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