data_ZrReB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   3.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReB2
_chemical_formula_sum   'Zr1 Re1 B2'
_cell_volume   48.26
_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  0.0  1.0
  Re  Re2  1  0.68  0.0  0.0  1.0
  B  B0  1  0.34  0.48  0.52  1.0
  B  B1  1  0.34  0.52  0.52  1.0

data_ZrReB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.0
_cell_length_c   4.0
_cell_angle_alpha   95.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReB2
_chemical_formula_sum   'Zr1 Re1 B2'
_cell_volume   48.26
_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  0.0  1.0
  Re  Re1  1  0.0  0.68  0.0  1.0
  B  B2  1  0.52  0.34  0.48  1.0
  B  B3  1  0.52  0.34  0.52  1.0

Zr Re B B