data_TcNi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   4.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcNi2Cl
_chemical_formula_sum   'Tc1 Ni2 Cl1'
_cell_volume   52.57
_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  0.79  0.79  0.0  1.0
  Ni  Ni1  1  0.0  0.79  0.05  1.0
  Ni  Ni2  1  0.79  0.0  0.05  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_TcNi2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   4.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcNi2Cl
_chemical_formula_sum   'Tc2 Ni4 Cl2'
_cell_volume   105.15
_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  0.29  0.5  0.0  1.0
  Ni  Ni1  4  0.4  0.4  0.05  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Tc Ni Ni Cl
Tc Ni Ni Cl 0 1 + o o 0 2 o + o 1 3 o + o 2 3 + o o 