data_BeRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   116.63
_cell_angle_beta   116.63
_cell_angle_gamma   116.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeRu3
_chemical_formula_sum   'Be1 Ru3'
_cell_volume   52.74
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.06  0.81  0.9  1.0
  Ru  Ru2  1  0.0  0.38  0.9  1.0
  Ru  Ru3  1  0.94  0.81  0.9  1.0

data_BeRu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   116.63
_cell_angle_beta   100.7
_cell_angle_gamma   100.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeRu3
_chemical_formula_sum   'Be1 Ru3'
_cell_volume   52.74
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.9  0.84  0.09  1.0
  Ru  Ru2  1  0.9  0.9  0.52  1.0
  Ru  Ru3  1  0.9  0.96  0.09  1.0

Be Ru Ru Ru