data_BeCu2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.53
_cell_length_b   4.01
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   103.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCu2Ru
_chemical_formula_sum   'Be1 Cu2 Ru1'
_cell_volume   46.43
_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
  Cu  Cu1  1  0.86  0.0  0.07  1.0
  Cu  Cu2  1  0.52  0.0  0.51  1.0
  Ru  Ru3  1  0.69  0.0  0.29  1.0

data_BeCu2Ru
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.53
_cell_length_b   4.01
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   103.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BeCu2Ru
_chemical_formula_sum   'Be1 Cu2 Ru1'
_cell_volume   46.43
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Cu  Cu1  1  0.52  0.0  0.51  1.0
  Cu  Cu2  1  0.86  0.0  0.07  1.0
  Ru  Ru3  1  0.69  0.0  0.29  1.0

Be Cu Cu Ru
Be Cu Cu Ru 0 1 - o o 1 3 o o o 2 3 o o o 