data_Sc2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   6.89
_cell_angle_alpha   28.36
_cell_angle_beta   28.36
_cell_angle_gamma   28.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NiB
_chemical_formula_sum   'Sc2 Ni1 B1'
_cell_volume   65.22
_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  0.69  1.0
  Sc  Sc3  1  0.0  0.0  0.13  1.0
  Ni  Ni1  1  0.0  0.0  0.91  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Sc2NiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.85
_cell_length_b   3.38
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   106.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2NiB
_chemical_formula_sum   'Sc4 Ni2 B2'
_cell_volume   130.43
_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
  Sc  Sc0  2  0.0  0.0  0.31  1.0
  Sc  Sc1  2  0.0  0.0  0.87  1.0
  Ni  Ni2  2  0.0  0.0  0.09  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Sc Sc Ni B
Sc Sc Ni B 0 2 o o o 1 3 o o o 2 3 o o + 