data_ZrSiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.04
_cell_length_c   3.14
_cell_angle_alpha   78.64
_cell_angle_beta   66.57
_cell_angle_gamma   34.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSiB
_chemical_formula_sum   'Zr1 Si1 B1'
_cell_volume   43.23
_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  Zr2  1  0.77  0.59  0.25  1.0
  Si  Si1  1  0.77  0.59  0.98  1.0
  B  B0  1  0.77  0.59  0.21  1.0

data_ZrSiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.53
_cell_length_b   9.45
_cell_length_c   3.14
_cell_angle_alpha   90.0
_cell_angle_beta   124.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrSiB
_chemical_formula_sum   'Zr2 Si2 B2'
_cell_volume   86.47
_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
  Zr  Zr0  2  0.25  0.0  0.02  1.0
  Si  Si1  2  0.48  0.5  0.75  1.0
  B  B2  2  0.21  0.0  0.98  1.0

Zr Si B
Zr Si B 0 2 o o o 0 1 o o - 1 2 o o + 