data_MgB2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   3.97
_cell_angle_alpha   123.59
_cell_angle_beta   123.59
_cell_angle_gamma   83.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB2Os
_chemical_formula_sum   'Mg1 B2 Os1'
_cell_volume   41.69
_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  Mg2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.88  0.48  1.0
  B  B1  1  0.88  0.0  0.48  1.0
  Os  Os3  1  0.0  0.0  0.96  1.0

data_MgB2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   3.97
_cell_angle_alpha   90.0
_cell_angle_beta   131.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgB2Os
_chemical_formula_sum   'Mg2 B4 Os2'
_cell_volume   83.38
_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
  B  B1  4  0.06  0.06  0.6  1.0
  Os  Os2  2  0.0  0.0  0.96  1.0

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