data_TiV2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   2.74
_cell_angle_alpha   99.89
_cell_angle_beta   99.89
_cell_angle_gamma   118.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV2Tc
_chemical_formula_sum   'Ti1 V2 Tc1'
_cell_volume   56.9
_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
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.82  0.15  0.29  1.0
  V  V3  1  0.82  0.85  0.29  1.0
  Tc  Tc0  1  0.57  0.0  0.0  1.0

data_TiV2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.94
_cell_length_c   5.0
_cell_angle_alpha   115.94
_cell_angle_beta   99.89
_cell_angle_gamma   101.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV2Tc
_chemical_formula_sum   'Ti1 V2 Tc1'
_cell_volume   56.9
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  V  V1  1  0.14  0.85  0.68  1.0
  V  V2  1  0.44  0.15  0.97  1.0
  Tc  Tc3  1  0.0  0.0  0.57  1.0

Ti V V Tc
Ti V V Tc 0 2 - - o 0 1 - o o 1 3 o o o 1 2 o - o 