data_Ta2TlCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.47
_cell_length_b   9.47
_cell_length_c   9.47
_cell_angle_alpha   18.59
_cell_angle_beta   18.59
_cell_angle_gamma   18.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TlCl
_chemical_formula_sum   'Ta2 Tl1 Cl1'
_cell_volume   75.28
_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  0.74  1.0
  Ta  Ta2  1  0.0  0.0  0.16  1.0
  Tl  Tl3  1  0.0  0.0  0.95  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ta2TlCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.3
_cell_length_b   3.06
_cell_length_c   9.47
_cell_angle_alpha   90.0
_cell_angle_beta   100.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2TlCl
_chemical_formula_sum   'Ta4 Tl2 Cl2'
_cell_volume   150.55
_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  0.26  1.0
  Ta  Ta1  2  0.0  0.0  0.84  1.0
  Tl  Tl2  2  -0.0  0.0  0.05  1.0
  Cl  Cl3  2  -0.0  0.0  0.0  1.0

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