data_TaMn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   3.55
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMn2Hg
_chemical_formula_sum   'Ta1 Mn2 Hg1'
_cell_volume   61.2
_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  0.66  1.0
  Mn  Mn1  1  0.0  0.0  0.33  1.0
  Mn  Mn2  1  0.45  0.77  0.35  1.0
  Hg  Hg0  1  0.45  0.77  0.58  1.0

data_TaMn2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   3.55
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMn2Hg
_chemical_formula_sum   'Ta1 Mn2 Hg1'
_cell_volume   61.2
_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  0.0  0.66  1.0
  Mn  Mn1  1  0.0  0.0  0.33  1.0
  Mn  Mn2  1  0.45  0.77  0.35  1.0
  Hg  Hg3  1  0.45  0.77  0.58  1.0

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