data_Ba2BeOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   6.78
_cell_length_c   6.78
_cell_angle_alpha   40.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BeOs
_chemical_formula_sum   'Ba2 Be1 Os1'
_cell_volume   124.4
_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  0.56  1.0
  Ba  Ba1  1  0.08  0.0  0.27  1.0
  Be  Be2  1  0.0  0.0  0.37  1.0
  Os  Os3  1  0.08  0.0  0.56  1.0

data_Ba2BeOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.69
_cell_length_c   6.78
_cell_angle_alpha   110.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BeOs
_chemical_formula_sum   'Ba2 Be1 Os1'
_cell_volume   124.4
_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  0.56  0.56  1.0
  Ba  Ba1  1  0.92  0.27  0.27  1.0
  Be  Be2  1  0.0  0.37  0.37  1.0
  Os  Os3  1  0.92  0.56  0.56  1.0

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