data_Ba2BeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   8.26
_cell_angle_alpha   99.16
_cell_angle_beta   99.16
_cell_angle_gamma   47.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BeRu
_chemical_formula_sum   'Ba2 Be1 Ru1'
_cell_volume   125.88
_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  0.97  0.0  0.23  1.0
  Ba  Ba1  1  0.02  0.0  0.91  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.5  0.0  0.07  1.0

data_Ba2BeRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.6
_cell_length_c   8.26
_cell_angle_alpha   99.16
_cell_angle_beta   90.0
_cell_angle_gamma   113.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BeRu
_chemical_formula_sum   'Ba2 Be1 Ru1'
_cell_volume   125.88
_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  0.03  0.77  1.0
  Ba  Ba1  1  0.0  0.98  0.09  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.5  0.93  1.0

Ba Ba Be Ru
Ba Ba Be Ru 0 2 + o o 0 3 o o o 1 2 o o + 1 3 o o + 2 3 o o o 2 3 - o o 