data_TlTcNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   2.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTcNi2
_chemical_formula_sum   'Tl1 Tc1 Ni2'
_cell_volume   58.8
_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
  Tl  Tl3  1  0.82  0.0  0.0  1.0
  Tc  Tc2  1  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.41  0.13  0.4  1.0
  Ni  Ni1  1  0.41  0.87  0.4  1.0

data_TlTcNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   105.81
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTcNi2
_chemical_formula_sum   'Tl1 Tc1 Ni2'
_cell_volume   58.8
_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
  Tl  Tl0  1  0.0  0.82  0.0  1.0
  Tc  Tc1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.4  0.41  0.87  1.0
  Ni  Ni3  1  0.4  0.41  0.13  1.0

Tl Tc Ni Ni
Tl Tc Ni Ni 0 1 + o o 2 3 o - o 