data_TiBeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   141.08
_cell_angle_beta   141.08
_cell_angle_gamma   56.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeRu
_chemical_formula_sum   'Ti1 Be1 Ru1'
_cell_volume   38.81
_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
  Ti  Ti2  1  0.0  0.0  0.44  1.0
  Be  Be0  1  0.0  0.0  0.07  1.0
  Ru  Ru1  1  0.0  0.0  0.81  1.0

data_TiBeRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   118.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBeRu
_chemical_formula_sum   'Ti2 Be2 Ru2'
_cell_volume   77.62
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ti  Ti0  2  0.0  0.0  0.56  1.0
  Be  Be1  2  0.0  0.0  0.93  1.0
  Ru  Ru2  2  0.0  0.0  0.19  1.0

Ti Be Ru