data_ZrScB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScB2
_chemical_formula_sum   'Zr1 Sc1 B2'
_cell_volume   60.42
_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  0.6  0.0  0.26  1.0
  Sc  Sc2  1  0.0  0.0  0.06  1.0
  B  B0  1  0.0  0.0  0.51  1.0
  B  B1  1  0.6  0.0  0.88  1.0

data_ZrScB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScB2
_chemical_formula_sum   'Zr1 Sc1 B2'
_cell_volume   60.42
_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  0.6  0.0  0.26  1.0
  Sc  Sc1  1  0.0  0.0  0.06  1.0
  B  B2  1  0.0  0.0  0.51  1.0
  B  B3  1  0.6  0.0  0.88  1.0

Zr Sc B B
Zr Sc B B 0 1 o o o 0 1 + o o 0 2 + o o 0 2 o o o 1 3 - o - 