data_Mg2TaRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   138.59
_cell_angle_beta   138.59
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaRu
_chemical_formula_sum   'Mg2 Ta1 Ru1'
_cell_volume   68.74
_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  0.91  0.34  1.0
  Mg  Mg1  1  0.91  0.0  0.34  1.0
  Ta  Ta3  1  0.0  0.0  0.69  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_Mg2TaRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2TaRu
_chemical_formula_sum   'Mg4 Ta2 Ru2'
_cell_volume   137.48
_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
  Mg  Mg0  4  0.04  0.04  0.43  1.0
  Ta  Ta1  2  0.0  0.0  0.69  1.0
  Ru  Ru2  2  0.0  0.0  0.0  1.0

Mg Mg Ta Ru