data_V2TcCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   145.86
_cell_angle_beta   126.28
_cell_angle_gamma   65.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2TcCl
_chemical_formula_sum   'V2 Tc1 Cl1'
_cell_volume   54.56
_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
  V  V2  1  0.46  0.0  0.93  1.0
  V  V3  1  0.0  0.24  0.25  1.0
  Tc  Tc1  1  0.0  0.0  0.18  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_V2TcCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.48
_cell_length_c   4.96
_cell_angle_alpha   116.86
_cell_angle_beta   107.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2TcCl
_chemical_formula_sum   'V2 Tc1 Cl1'
_cell_volume   54.56
_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
  V  V0  1  0.53  0.07  0.53  1.0
  V  V1  1  0.75  0.99  0.99  1.0
  Tc  Tc2  1  0.82  0.82  0.82  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

V V Tc Cl
V V Tc Cl 0 1 o - o 0 1 o o + 0 1 + o + 0 3 o o + 0 3 + o + 0 2 + o + 1 3 o o o 1 2 o o o 2 3 o o o 