data_LaTlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   128.38
_cell_angle_beta   114.21
_cell_angle_gamma   88.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTlCu2
_chemical_formula_sum   'La1 Tl1 Cu2'
_cell_volume   88.1
_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
  La  La2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.63  1.0
  Cu  Cu0  1  0.2  0.0  0.87  1.0
  Cu  Cu1  1  0.0  0.75  0.77  1.0

data_LaTlCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   65.79
_cell_angle_beta   64.19
_cell_angle_gamma   64.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTlCu2
_chemical_formula_sum   'La1 Tl1 Cu2'
_cell_volume   88.1
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.63  1.0
  Cu  Cu2  1  0.0  0.8  0.87  1.0
  Cu  Cu3  1  0.75  0.0  0.02  1.0

La Tl Cu Cu