data_TaAlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.98
_cell_angle_alpha   98.93
_cell_angle_beta   98.93
_cell_angle_gamma   35.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlCu2
_chemical_formula_sum   'Ta1 Al1 Cu2'
_cell_volume   58.62
_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  0.93  0.0  0.46  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.59  0.0  0.72  1.0
  Cu  Cu2  1  0.27  0.0  0.19  1.0

data_TaAlCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.55
_cell_length_c   4.98
_cell_angle_alpha   98.93
_cell_angle_beta   90.0
_cell_angle_gamma   107.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlCu2
_chemical_formula_sum   'Ta1 Al1 Cu2'
_cell_volume   58.62
_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  0.07  0.54  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.41  0.28  1.0
  Cu  Cu3  1  0.0  0.73  0.81  1.0

Ta Al Cu Cu