data_MgBe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   2.7
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBe2Ru
_chemical_formula_sum   'Mg1 Be2 Ru1'
_cell_volume   52.95
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.54  0.0  0.55  1.0
  Be  Be1  1  0.54  0.0  0.21  1.0
  Ru  Ru3  1  0.0  0.0  0.88  1.0

data_MgBe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   2.7
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBe2Ru
_chemical_formula_sum   'Mg1 Be2 Ru1'
_cell_volume   52.95
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.54  0.0  0.21  1.0
  Be  Be2  1  0.54  0.0  0.55  1.0
  Ru  Ru3  1  0.0  0.0  0.88  1.0

Mg Be Be Ru
Mg Be Be Ru 0 3 o o - 0 2 o o o 0 2 - o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 o o o 1 3 + o o 1 2 o o o 2 2 o + o 2 2 + o o 