data_Ta2TcCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   2.98
_cell_angle_alpha   99.64
_cell_angle_beta   99.64
_cell_angle_gamma   99.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TcCl
_chemical_formula_sum   'Ta2 Tc1 Cl1'
_cell_volume   67.63
_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
  Ta  Ta1  1  0.18  0.13  0.44  1.0
  Ta  Ta2  1  0.18  0.87  0.44  1.0
  Tc  Tc3  1  0.14  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ta2TcCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   99.88
_cell_angle_beta   99.64
_cell_angle_gamma   99.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TcCl
_chemical_formula_sum   'Ta2 Tc1 Cl1'
_cell_volume   67.63
_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
  Ta  Ta0  1  0.44  0.18  0.13  1.0
  Ta  Ta1  1  0.44  0.18  0.87  1.0
  Tc  Tc2  1  0.0  0.14  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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