data_Sm3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04
_cell_length_b   7.04
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Hg
_chemical_formula_sum   'Sm6 Hg2'
_cell_volume   236.0
_cell_formula_units_Z   2
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
  Sm  Sm0  1  0.84  0.06  0.38  1.0
  Sm  Sm1  1  0.2  0.06  0.38  1.0
  Sm  Sm2  1  0.52  0.97  0.38  1.0
  Sm  Sm3  1  0.68  0.03  0.13  1.0
  Sm  Sm4  1  0.32  0.03  0.13  1.0
  Sm  Sm5  1  0.0  0.12  0.13  1.0
  Hg  Hg6  1  0.52  0.03  0.13  1.0
  Hg  Hg7  1  0.0  0.06  0.38  1.0

data_Sm3Hg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.5
_cell_length_b   7.04
_cell_length_c   7.04
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Sm3Hg
_chemical_formula_sum   'Sm6 Hg2'
_cell_volume   236.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Sm  Sm0  2  0.12  0.26  0.92  1.0
  Sm  Sm1  2  0.12  0.58  0.01  1.0
  Sm  Sm2  2  0.12  0.94  0.01  1.0
  Hg  Hg3  2  0.12  0.74  0.02  1.0

Sm Sm Sm Sm Sm Sm Hg Hg
Sm Sm Sm Sm Sm Sm Hg Hg 0 7 + o o 0 5 + o o 1 7 o o o 1 4 o o o 2 6 o + o 2 3 o + o 3 6 o o o 4 6 o o o 5 7 o o o 