data_TaTl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.64
_cell_length_b   9.64
_cell_length_c   9.64
_cell_angle_alpha   18.71
_cell_angle_beta   18.71
_cell_angle_gamma   18.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl2Cu
_chemical_formula_sum   'Ta1 Tl2 Cu1'
_cell_volume   80.53
_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  0.2  1.0
  Tl  Tl2  1  0.0  0.0  0.15  1.0
  Tl  Tl3  1  0.0  0.0  0.26  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_TaTl2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.43
_cell_length_b   3.13
_cell_length_c   9.64
_cell_angle_alpha   90.0
_cell_angle_beta   100.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaTl2Cu
_chemical_formula_sum   'Ta2 Tl4 Cu2'
_cell_volume   161.06
_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  0.8  1.0
  Tl  Tl1  2  0.0  0.0  0.74  1.0
  Tl  Tl2  2  0.0  0.0  0.85  1.0
  Cu  Cu3  2  0.0  0.0  0.0  1.0

Ta Tl Tl Cu
Ta Tl Tl Cu 0 1 o o o 0 2 o o o 1 3 o o o 