data_TaCu2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   147.67
_cell_angle_beta   133.57
_cell_angle_gamma   57.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu2B
_chemical_formula_sum   'Ta1 Cu2 B1'
_cell_volume   48.43
_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  0.39  1.0
  Cu  Cu1  1  0.4  0.0  0.84  1.0
  Cu  Cu2  1  0.0  0.98  0.55  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TaCu2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   3.95
_cell_length_c   5.01
_cell_angle_alpha   113.22
_cell_angle_beta   106.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu2B
_chemical_formula_sum   'Ta1 Cu2 B1'
_cell_volume   48.43
_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  0.61  0.61  0.61  1.0
  Cu  Cu1  1  0.45  0.43  0.43  1.0
  Cu  Cu2  1  0.55  0.16  0.55  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ta Cu Cu B