data_ZrSc2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   149.37
_cell_angle_beta   134.82
_cell_angle_gamma   55.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2B
_chemical_formula_sum   'Zr1 Sc2 B1'
_cell_volume   73.82
_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  0.22  1.0
  Sc  Sc1  1  0.56  0.0  0.97  1.0
  Sc  Sc2  1  0.0  0.27  0.25  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_ZrSc2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.53
_cell_length_c   5.9
_cell_angle_alpha   112.59
_cell_angle_beta   105.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2B
_chemical_formula_sum   'Zr1 Sc2 B1'
_cell_volume   73.82
_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  0.0  0.22  0.22  1.0
  Sc  Sc1  1  0.0  0.97  0.41  1.0
  Sc  Sc2  1  0.73  0.99  0.99  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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