data_BaBe2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   149.59
_cell_angle_beta   124.74
_cell_angle_gamma   64.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2Os
_chemical_formula_sum   'Ba1 Be2 Os1'
_cell_volume   72.91
_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  0.0  0.46  1.0
  Be  Be1  1  0.0  0.6  0.29  1.0
  Be  Be2  1  0.0  0.0  0.98  1.0
  Os  Os3  1  0.0  0.6  0.53  1.0

data_BaBe2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   5.21
_cell_length_c   5.62
_cell_angle_alpha   117.63
_cell_angle_beta   105.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2Os
_chemical_formula_sum   'Ba1 Be2 Os1'
_cell_volume   72.91
_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  0.54  0.54  0.54  1.0
  Be  Be1  1  0.02  0.02  0.02  1.0
  Be  Be2  1  0.71  0.32  0.32  1.0
  Os  Os3  1  0.47  0.08  0.08  1.0

Ba Be Be Os
Ba Be Be Os 0 1 o - o 1 3 o o o 2 3 o - o 