data_Ta2TcCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83
_cell_length_b   8.83
_cell_length_c   8.83
_cell_angle_alpha   19.58
_cell_angle_beta   19.58
_cell_angle_gamma   19.58
_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  0.0  0.0  0.45  1.0
  Ta  Ta2  1  0.0  0.0  0.53  1.0
  Tc  Tc3  1  0.0  0.0  0.99  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ta2TcCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.2
_cell_length_b   3.0
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   101.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2TcCl
_chemical_formula_sum   'Ta4 Tc2 Cl2'
_cell_volume   135.27
_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
  Ta  Ta0  2  0.0  0.0  0.47  1.0
  Ta  Ta1  2  0.0  0.0  0.55  1.0
  Tc  Tc2  2  0.0  0.0  0.01  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

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