data_Mg2BOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   2.95
_cell_angle_alpha   92.6
_cell_angle_beta   92.6
_cell_angle_gamma   117.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BOs
_chemical_formula_sum   'Mg2 B1 Os1'
_cell_volume   56.3
_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  Mg1  1  0.08  0.02  0.47  1.0
  Mg  Mg2  1  0.08  0.98  0.47  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.42  0.0  0.0  1.0

data_Mg2BOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   117.24
_cell_angle_beta   92.6
_cell_angle_gamma   92.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BOs
_chemical_formula_sum   'Mg2 B1 Os1'
_cell_volume   56.3
_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  0.47  0.08  0.98  1.0
  Mg  Mg1  1  0.47  0.08  0.02  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.42  0.0  1.0

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