data_Ba2BeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   8.87
_cell_angle_alpha   103.09
_cell_angle_beta   103.09
_cell_angle_gamma   60.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BeRu
_chemical_formula_sum   'Ba2 Be1 Ru1'
_cell_volume   129.56
_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  0.88  0.0  0.49  1.0
  Ba  Ba1  1  0.88  0.0  0.22  1.0
  Be  Be2  1  0.47  0.0  0.35  1.0
  Ru  Ru3  1  0.06  0.0  0.35  1.0

data_Ba2BeRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   8.87
_cell_angle_alpha   76.91
_cell_angle_beta   76.91
_cell_angle_gamma   60.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BeRu
_chemical_formula_sum   'Ba2 Be1 Ru1'
_cell_volume   129.56
_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  0.12  0.0  0.22  1.0
  Ba  Ba1  1  0.12  0.0  0.49  1.0
  Be  Be2  1  0.53  0.0  0.35  1.0
  Ru  Ru3  1  0.94  0.0  0.35  1.0

Ba Ba Be Ru