data_MgReB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   39.6
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgReB2
_chemical_formula_sum   'Mg1 Re1 B2'
_cell_volume   41.79
_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
  Mg  Mg2  1  0.0  0.0  0.84  1.0
  Re  Re3  1  0.53  0.0  0.39  1.0
  B  B0  1  0.0  0.0  0.06  1.0
  B  B1  1  0.53  0.0  0.1  1.0

data_MgReB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.13
_cell_length_c   4.62
_cell_angle_alpha   109.8
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgReB2
_chemical_formula_sum   'Mg1 Re1 B2'
_cell_volume   41.79
_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
  Mg  Mg0  1  0.0  0.84  0.84  1.0
  Re  Re1  1  0.47  0.39  0.39  1.0
  B  B2  1  0.0  0.06  0.06  1.0
  B  B3  1  0.47  0.1  0.1  1.0

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