data_Zn2CuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   133.1
_cell_angle_beta   133.1
_cell_angle_gamma   68.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CuB
_chemical_formula_sum   'Zn2 Cu1 B1'
_cell_volume   47.42
_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
  Zn  Zn2  1  0.0  0.0  0.71  1.0
  Zn  Zn3  1  0.0  0.79  0.86  1.0
  Cu  Cu1  1  0.79  0.0  0.86  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Zn2CuB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   4.49
_cell_angle_alpha   113.45
_cell_angle_beta   113.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CuB
_chemical_formula_sum   'Zn2 Cu1 B1'
_cell_volume   47.42
_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
  Zn  Zn0  1  0.07  0.86  0.07  1.0
  Zn  Zn1  1  0.71  0.71  0.71  1.0
  Cu  Cu2  1  0.86  0.07  0.07  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Zn Zn Cu B