data_ScZnB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   3.15
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnB2
_chemical_formula_sum   'Sc1 Zn1 B2'
_cell_volume   48.18
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.68  1.0
  B  B0  1  0.43  0.57  0.57  1.0
  B  B1  1  0.43  0.57  0.79  1.0

data_ScZnB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   3.15
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnB2
_chemical_formula_sum   'Sc1 Zn1 B2'
_cell_volume   48.18
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.0  0.0  0.68  1.0
  B  B2  1  0.43  0.57  0.57  1.0
  B  B3  1  0.43  0.57  0.79  1.0

Sc Zn B B
Sc Zn B B 0 1 o o - 1 2 - - o 1 2 o - o 1 3 - - o 1 3 o - o 2 3 o o o 