data_TaMnHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   8.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnHg2
_chemical_formula_sum   'Ta1 Mn1 Hg2'
_cell_volume   74.89
_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  0.0  0.0  0.17  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.09  0.0  0.35  1.0
  Hg  Hg1  1  0.09  0.0  1.0  1.0

data_TaMnHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   8.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaMnHg2
_chemical_formula_sum   'Ta1 Mn1 Hg2'
_cell_volume   74.91
_cell_formula_units_Z   1
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
  Ta  Ta0  1  0.0  0.0  0.17  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.09  0.0  0.35  1.0
  Hg  Hg3  1  0.09  0.0  1.0  1.0

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