data_TaAlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   149.39
_cell_angle_beta   127.69
_cell_angle_gamma   61.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlCu2
_chemical_formula_sum   'Ta1 Al1 Cu2'
_cell_volume   57.73
_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  Ta3  1  0.0  0.0  0.5  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.31  0.37  1.0
  Cu  Cu2  1  0.39  0.0  0.14  1.0

data_TaAlCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.63
_cell_length_c   5.25
_cell_angle_alpha   116.15
_cell_angle_beta   105.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlCu2
_chemical_formula_sum   'Ta1 Al1 Cu2'
_cell_volume   57.73
_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  0.5  0.5  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.14  0.75  1.0
  Cu  Cu3  1  0.69  0.05  0.05  1.0

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