data_ZnReB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   40.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnReB2
_chemical_formula_sum   'Zn1 Re1 B2'
_cell_volume   40.14
_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  Zn3  1  0.0  0.0  0.4  1.0
  Re  Re2  1  0.53  0.0  0.87  1.0
  B  B0  1  0.53  0.0  0.73  1.0
  B  B1  1  0.0  0.0  0.77  1.0

data_ZnReB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.13
_cell_length_c   4.47
_cell_angle_alpha   110.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnReB2
_chemical_formula_sum   'Zn1 Re1 B2'
_cell_volume   40.14
_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  0.4  0.4  1.0
  Re  Re1  1  0.47  0.87  0.87  1.0
  B  B2  1  0.0  0.77  0.77  1.0
  B  B3  1  0.47  0.73  0.73  1.0

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