data_BaMg2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   6.39
_cell_angle_alpha   112.62
_cell_angle_beta   112.62
_cell_angle_gamma   59.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Os
_chemical_formula_sum   'Ba1 Mg2 Os1'
_cell_volume   110.39
_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
  Ba  Ba0  1  0.56  0.0  0.49  1.0
  Mg  Mg1  1  0.41  0.0  0.81  1.0
  Mg  Mg2  1  0.92  0.0  0.01  1.0
  Os  Os3  1  0.64  0.0  0.02  1.0

data_BaMg2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.67
_cell_length_b   4.74
_cell_length_c   6.32
_cell_angle_alpha   68.89
_cell_angle_beta   68.31
_cell_angle_gamma   60.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Os
_chemical_formula_sum   'Ba1 Mg2 Os1'
_cell_volume   110.39
_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
  Ba  Ba0  1  0.0  0.07  0.49  1.0
  Mg  Mg1  1  0.0  0.6  0.81  1.0
  Mg  Mg2  1  0.0  0.91  0.01  1.0
  Os  Os3  1  0.0  0.62  0.02  1.0

Ba Mg Mg Os
Ba Mg Mg Os 0 1 o o o 1 3 o o + 2 3 o o o 