data_GaSiTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   135.69
_cell_angle_beta   135.69
_cell_angle_gamma   64.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaSiTc2
_chemical_formula_sum   'Ga1 Si1 Tc2'
_cell_volume   56.55
_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
  Ga  Ga0  1  0.0  0.85  0.07  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.85  0.0  0.07  1.0
  Tc  Tc3  1  0.0  0.0  0.14  1.0

data_GaSiTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   4.9
_cell_angle_alpha   112.16
_cell_angle_beta   112.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaSiTc2
_chemical_formula_sum   'Ga1 Si1 Tc2'
_cell_volume   56.55
_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
  Ga  Ga0  1  0.22  0.07  0.22  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.07  0.22  0.22  1.0
  Tc  Tc3  1  0.14  0.14  0.14  1.0

Ga Si Tc Tc
Ga Si Tc Tc 0 3 o + o 1 3 o o o 2 3 + o o 