data_Hg2RuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   3.42
_cell_angle_alpha   106.51
_cell_angle_beta   106.51
_cell_angle_gamma   123.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2RuSe
_chemical_formula_sum   'Hg2 Ru1 Se1'
_cell_volume   80.58
_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
  Hg  Hg0  1  0.41  0.61  0.0  1.0
  Hg  Hg1  1  0.41  0.39  0.0  1.0
  Ru  Ru2  1  0.82  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Hg2RuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.51
_cell_length_c   5.93
_cell_angle_alpha   112.14
_cell_angle_beta   106.51
_cell_angle_gamma   90.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2RuSe
_chemical_formula_sum   'Hg2 Ru1 Se1'
_cell_volume   80.58
_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
  Hg  Hg0  1  0.39  0.39  0.8  1.0
  Hg  Hg1  1  0.61  0.61  0.02  1.0
  Ru  Ru2  1  0.0  0.0  0.82  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Hg Hg Ru Se
Hg Hg Ru Se 0 1 o o o 2 3 + o o 