data_ReNiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   4.2
_cell_angle_alpha   47.68
_cell_angle_beta   47.68
_cell_angle_gamma   47.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReNiB2
_chemical_formula_sum   'Re1 Ni1 B2'
_cell_volume   37.04
_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
  Re  Re3  1  0.0  0.0  0.57  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.97  1.0
  B  B1  1  0.0  0.0  0.17  1.0

data_ReNiB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.88
_cell_length_b   3.39
_cell_length_c   4.2
_cell_angle_alpha   90.0
_cell_angle_beta   117.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ReNiB2
_chemical_formula_sum   'Re2 Ni2 B4'
_cell_volume   74.08
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Re  Re0  2  0.0  0.0  0.57  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  B  B2  2  0.0  0.0  0.97  1.0
  B  B3  2  0.0  0.0  0.17  1.0

Re Ni B B
Re Ni B B 0 3 o o o 0 1 o o + 0 2 o o o 1 2 o o - 1 3 o o o 2 3 o o + 