data_Nb2TcHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   4.62
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   99.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TcHg
_chemical_formula_sum   'Nb2 Tc1 Hg1'
_cell_volume   72.78
_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
  Nb  Nb1  1  0.88  0.0  0.07  1.0
  Nb  Nb2  1  0.81  0.31  0.52  1.0
  Tc  Tc3  1  0.79  0.0  0.42  1.0
  Hg  Hg0  1  0.39  0.31  0.13  1.0

data_Nb2TcHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.62
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   99.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TcHg
_chemical_formula_sum   'Nb2 Tc1 Hg1'
_cell_volume   72.78
_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
  Nb  Nb0  1  0.81  0.31  0.52  1.0
  Nb  Nb1  1  0.88  0.0  0.07  1.0
  Tc  Tc2  1  0.79  0.0  0.42  1.0
  Hg  Hg3  1  0.39  0.31  0.13  1.0

Nb Nb Tc Hg
Nb Nb Tc Hg 0 3 o o o 0 3 + o o 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o 