data_Ta2TcCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   145.1
_cell_angle_beta   124.62
_cell_angle_gamma   67.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TcCl
_chemical_formula_sum   'Ta2 Tc1 Cl1'
_cell_volume   65.65
_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  0.42  0.3  1.0
  Ta  Ta2  1  0.56  0.0  0.04  1.0
  Tc  Tc3  1  0.0  0.0  0.34  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   3.12
_cell_length_b   4.84
_cell_length_c   5.21
_cell_angle_alpha   117.69
_cell_angle_beta   107.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TcCl
_chemical_formula_sum   'Ta2 Tc1 Cl1'
_cell_volume   65.65
_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  0.0  0.04  0.48  1.0
  Ta  Ta1  1  0.58  0.88  0.88  1.0
  Tc  Tc2  1  0.0  0.34  0.34  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 1 2 + o o 2 3 o o o 