data_Zn2CuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   4.41
_cell_angle_alpha   100.48
_cell_angle_beta   100.48
_cell_angle_gamma   39.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CuB
_chemical_formula_sum   'Zn2 Cu1 B1'
_cell_volume   48.14
_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  0.64  0.0  0.01  1.0
  Zn  Zn3  1  0.4  0.0  0.31  1.0
  Cu  Cu1  1  0.52  0.0  0.16  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   2.82
_cell_length_b   4.19
_cell_length_c   4.41
_cell_angle_alpha   100.48
_cell_angle_beta   90.0
_cell_angle_gamma   109.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CuB
_chemical_formula_sum   'Zn2 Cu1 B1'
_cell_volume   48.14
_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  0.0  0.36  0.99  1.0
  Zn  Zn1  1  0.0  0.6  0.69  1.0
  Cu  Cu2  1  0.0  0.48  0.84  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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