data_TaMnHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   2.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnHg2
_chemical_formula_sum   'Ta1 Mn1 Hg2'
_cell_volume   71.08
_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
  Ta  Ta3  1  0.8  0.0  0.0  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.4  0.8  0.44  1.0
  Hg  Hg1  1  0.4  0.2  0.44  1.0

data_TaMnHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   115.09
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnHg2
_chemical_formula_sum   'Ta1 Mn1 Hg2'
_cell_volume   71.08
_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
  Ta  Ta0  1  0.0  0.8  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.44  0.4  0.2  1.0
  Hg  Hg3  1  0.44  0.4  0.8  1.0

Ta Mn Hg Hg
Ta Mn Hg Hg 0 1 + o o 0 2 o - o 0 2 o - - 1 3 o o o 1 3 o o - 2 3 o + o 