data_ScCu2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   4.27
_cell_angle_alpha   114.29
_cell_angle_beta   114.29
_cell_angle_gamma   32.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2B
_chemical_formula_sum   'Sc1 Cu2 B1'
_cell_volume   51.33
_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
  Sc  Sc3  1  0.89  0.0  0.93  1.0
  Cu  Cu1  1  0.33  0.0  0.74  1.0
  Cu  Cu2  1  0.44  0.0  0.11  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_ScCu2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.27
_cell_length_c   5.0
_cell_angle_alpha   114.29
_cell_angle_beta   106.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2B
_chemical_formula_sum   'Sc1 Cu2 B1'
_cell_volume   51.33
_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
  Sc  Sc0  1  0.0  0.93  0.89  1.0
  Cu  Cu1  1  0.0  0.11  0.44  1.0
  Cu  Cu2  1  0.0  0.74  0.33  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Sc Cu Cu B
Sc Cu Cu B 0 3 + o + 1 2 o o + 