data_MgNb2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   3.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Os
_chemical_formula_sum   'Mg1 Nb2 Os1'
_cell_volume   68.02
_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  0.43  0.97  0.51  1.0
  Nb  Nb2  1  0.43  0.03  0.51  1.0
  Os  Os3  1  0.87  0.0  0.0  1.0

data_MgNb2Os
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.87
_cell_length_b   3.01
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   107.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MgNb2Os
_chemical_formula_sum   'Mg1 Nb2 Os1'
_cell_volume   68.02
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.43  0.5  0.03  1.0
  Nb  Nb2  1  0.43  0.5  0.97  1.0
  Os  Os3  1  0.87  0.0  0.0  1.0

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