data_TcNi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   2.7
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcNi2Au
_chemical_formula_sum   'Tc1 Ni2 Au1'
_cell_volume   54.06
_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
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.35  0.35  0.68  1.0
  Ni  Ni2  1  0.35  0.35  0.73  1.0
  Au  Au0  1  0.0  0.0  0.7  1.0

data_TcNi2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcNi2Au
_chemical_formula_sum   'Tc2 Ni4 Au2'
_cell_volume   108.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Tc  Tc0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.35  0.0  0.68  1.0
  Ni  Ni2  2  0.35  0.0  0.73  1.0
  Au  Au3  2  0.0  0.0  0.7  1.0

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