data_ZrCuB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   4.1
_cell_angle_alpha   127.07
_cell_angle_beta   105.79
_cell_angle_gamma   97.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCuB2
_chemical_formula_sum   'Zr1 Cu1 B2'
_cell_volume   48.92
_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
  Zr  Zr3  1  0.0  0.0  0.71  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.83  0.0  0.87  1.0
  B  B1  1  0.0  0.47  0.84  1.0

data_ZrCuB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   4.1
_cell_length_c   4.1
_cell_angle_alpha   74.21
_cell_angle_beta   63.54
_cell_angle_gamma   63.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCuB2
_chemical_formula_sum   'Zr1 Cu1 B2'
_cell_volume   48.92
_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
  Zr  Zr0  1  0.0  0.0  0.71  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.0  0.17  0.87  1.0
  B  B3  1  0.47  -0.0  0.37  1.0

Zr Cu B B