data_Mg2BiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   4.87
_cell_angle_alpha   106.78
_cell_angle_beta   106.78
_cell_angle_gamma   38.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BiRu
_chemical_formula_sum   'Mg2 Bi1 Ru1'
_cell_volume   80.76
_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  0.52  0.0  0.57  1.0
  Mg  Mg2  1  0.18  0.0  0.37  1.0
  Bi  Bi0  1  0.32  0.0  0.31  1.0
  Ru  Ru3  1  0.24  0.0  0.35  1.0

data_Mg2BiRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.87
_cell_length_c   5.29
_cell_angle_alpha   106.78
_cell_angle_beta   109.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BiRu
_chemical_formula_sum   'Mg2 Bi1 Ru1'
_cell_volume   80.76
_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  0.37  0.18  1.0
  Mg  Mg1  1  0.0  0.57  0.52  1.0
  Bi  Bi2  1  0.0  0.31  0.32  1.0
  Ru  Ru3  1  0.0  0.35  0.24  1.0

Mg Mg Bi Ru
Mg Mg Bi Ru 0 3 o o o 0 2 o o o 1 3 o o o 2 3 o o o 