data_BaHg2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   6.44
_cell_angle_alpha   112.29
_cell_angle_beta   112.29
_cell_angle_gamma   56.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Ru
_chemical_formula_sum   'Ba1 Hg2 Ru1'
_cell_volume   113.79
_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
  Ba  Ba0  1  0.93  0.0  0.25  1.0
  Hg  Hg1  1  0.03  0.0  0.74  1.0
  Hg  Hg2  1  0.7  0.0  0.03  1.0
  Ru  Ru3  1  0.93  0.0  0.7  1.0

data_BaHg2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.61
_cell_length_b   4.83
_cell_length_c   6.42
_cell_angle_alpha   68.12
_cell_angle_beta   68.97
_cell_angle_gamma   61.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Ru
_chemical_formula_sum   'Ba1 Hg2 Ru1'
_cell_volume   113.79
_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
  Ba  Ba0  1  0.0  0.68  0.25  1.0
  Hg  Hg1  1  0.0  0.29  0.74  1.0
  Hg  Hg2  1  0.0  0.67  0.03  1.0
  Ru  Ru3  1  0.0  0.23  0.7  1.0

Ba Hg Hg Ru
Ba Hg Hg Ru 0 2 o o o 1 3 - o o 