data_TaTlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.87
_cell_length_c   4.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTlCu2
_chemical_formula_sum   'Ta1 Tl1 Cu2'
_cell_volume   60.76
_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  Ta2  1  0.92  0.0  0.04  1.0
  Tl  Tl3  1  0.92  0.93  0.0  1.0
  Cu  Cu0  1  0.0  0.93  0.04  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0

data_TaTlCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   3.87
_cell_length_c   4.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTlCu2
_chemical_formula_sum   'Ta1 Tl1 Cu2'
_cell_volume   60.76
_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  0.92  0.0  0.04  1.0
  Tl  Tl1  1  0.92  0.93  0.0  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.93  0.04  1.0

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