data_BaMnHgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnHgIr
_chemical_formula_sum   'Ba1 Mn1 Hg1 Ir1'
_cell_volume   96.67
_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  0.64  0.64  0.64  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.82  0.82  0.82  1.0
  Ir  Ir2  1  0.46  0.46  0.46  1.0

data_BaMnHgIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaMnHgIr
_chemical_formula_sum   'Ba3 Mn3 Hg3 Ir3'
_cell_volume   290.02
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.36  1.0
  Mn  Mn1  3  0.0  0.0  -0.0  1.0
  Hg  Hg2  3  0.0  0.0  0.18  1.0
  Ir  Ir3  3  0.0  0.0  0.54  1.0

Ba Mn Hg Ir
Ba Mn Hg Ir 0 3 o o o 0 2 o o o 1 2 - - - 
BaMnIrHg crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted linear geometry to three equivalent Mn(1), one Ir(1), and one Hg(1) atom. All Ba(1)-Mn(1) bond lengths are 2.99 Å. The Ba(1)-Ir(1) bond length is 2.25 Å. The Ba(1)-Hg(1) bond length is 2.25 Å. Mn(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1), three equivalent Ir(1), and one Hg(1) atom. All Mn(1)-Ir(1) bond lengths are 3.40 Å. The Mn(1)-Hg(1) bond length is 2.25 Å. Ir(1) is bonded in a single-bond geometry to one Ba(1) and three equivalent Mn(1) atoms. Hg(1) is bonded in a distorted linear geometry to one Ba(1) and one Mn(1) atom.