data_MgBeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   145.51
_cell_angle_beta   130.2
_cell_angle_gamma   61.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeRu2
_chemical_formula_sum   'Mg1 Be1 Ru2'
_cell_volume   52.87
_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  Mg1  1  0.0  0.1  0.06  1.0
  Be  Be0  1  0.0  0.0  0.14  1.0
  Ru  Ru2  1  0.0  0.0  0.09  1.0
  Ru  Ru3  1  0.48  0.0  0.24  1.0

data_MgBeRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.19
_cell_length_c   4.98
_cell_angle_alpha   114.9
_cell_angle_beta   107.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeRu2
_chemical_formula_sum   'Mg1 Be1 Ru2'
_cell_volume   52.87
_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  0.9  0.97  0.97  1.0
  Be  Be1  1  0.0  0.14  0.14  1.0
  Ru  Ru2  1  0.0  0.09  0.09  1.0
  Ru  Ru3  1  0.0  0.24  0.77  1.0

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