data_ZrScB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   4.35
_cell_angle_alpha   124.51
_cell_angle_beta   124.51
_cell_angle_gamma   82.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScB2
_chemical_formula_sum   'Zr1 Sc1 B2'
_cell_volume   53.63
_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  0.27  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.02  0.64  1.0
  B  B1  1  0.02  0.0  0.64  1.0

data_ZrScB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   4.35
_cell_angle_alpha   90.0
_cell_angle_beta   131.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrScB2
_chemical_formula_sum   'Zr2 Sc2 B4'
_cell_volume   107.26
_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
  Zr  Zr0  2  0.23  0.5  0.73  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  B  B2  4  0.38  0.01  0.39  1.0

Zr Sc B B