# generated using pymatgen
data_ScNiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78500920
_cell_length_b   11.22387154
_cell_length_c   3.25367440
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNiB4
_chemical_formula_sum   'Sc4 Ni4 B16'
_cell_volume   211.26172991
_cell_formula_units_Z   4
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  0.00000000  0.12750400  0.15039100  1
  Sc  Sc1  1  0.00000000  0.87249600  0.84960900  1
  Sc  Sc2  1  0.00000000  0.62750400  0.34960900  1
  Sc  Sc3  1  0.00000000  0.37249600  0.65039100  1
  Ni  Ni4  1  0.00000000  0.13504300  0.41143600  1
  Ni  Ni5  1  0.00000000  0.86495700  0.58856400  1
  Ni  Ni6  1  0.00000000  0.63504300  0.08856400  1
  Ni  Ni7  1  0.00000000  0.36495700  0.91143600  1
  B  B8  1  0.50000000  0.02059700  0.69406700  1
  B  B9  1  0.50000000  0.97940300  0.30593300  1
  B  B10  1  0.50000000  0.52059700  0.80593300  1
  B  B11  1  0.50000000  0.47940300  0.19406700  1
  B  B12  1  0.50000000  0.11585300  0.54919500  1
  B  B13  1  0.50000000  0.88414700  0.45080500  1
  B  B14  1  0.50000000  0.61585300  0.95080500  1
  B  B15  1  0.50000000  0.38414700  0.04919500  1
  B  B16  1  0.50000000  0.28960300  0.31369200  1
  B  B17  1  0.50000000  0.71039700  0.68630800  1
  B  B18  1  0.50000000  0.78960300  0.18630800  1
  B  B19  1  0.50000000  0.21039700  0.81369200  1
  B  B20  1  0.50000000  0.36588600  0.46762300  1
  B  B21  1  0.50000000  0.63411400  0.53237700  1
  B  B22  1  0.50000000  0.86588600  0.03237700  1
  B  B23  1  0.50000000  0.13411400  0.96762300  1
