data_CaBe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   41.13
_cell_angle_beta   41.13
_cell_angle_gamma   41.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Ru
_chemical_formula_sum   'Ca1 Be2 Ru1'
_cell_volume   66.28
_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
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.31  1.0
  Be  Be1  1  0.0  0.0  0.87  1.0
  Ru  Ru3  1  0.0  0.0  0.59  1.0

data_CaBe2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.74
_cell_length_b   3.89
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   113.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaBe2Ru
_chemical_formula_sum   'Ca2 Be4 Ru2'
_cell_volume   132.56
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Be  Be1  2  -0.0  0.0  0.13  1.0
  Be  Be2  2  0.0  0.0  0.69  1.0
  Ru  Ru3  2  0.0  0.0  0.41  1.0

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