data_BeRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.44
_cell_angle_alpha   105.41
_cell_angle_beta   105.41
_cell_angle_gamma   38.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeRu2Se
_chemical_formula_sum   'Be1 Ru2 Se1'
_cell_volume   53.35
_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  0.11  0.0  0.68  1.0
  Ru  Ru1  1  0.97  0.0  0.43  1.0
  Ru  Ru2  1  0.22  0.0  0.01  1.0
  Se  Se3  1  0.57  0.0  0.27  1.0

data_BeRu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.44
_cell_length_c   4.49
_cell_angle_alpha   105.41
_cell_angle_beta   109.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeRu2Se
_chemical_formula_sum   'Be1 Ru2 Se1'
_cell_volume   53.35
_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  0.68  0.11  1.0
  Ru  Ru1  1  0.0  0.01  0.22  1.0
  Ru  Ru2  1  0.0  0.43  0.97  1.0
  Se  Se3  1  0.0  0.27  0.57  1.0

Be Ru Ru Se