data_AlSiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   142.56
_cell_angle_beta   142.56
_cell_angle_gamma   53.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSiB2
_chemical_formula_sum   'Al1 Si1 B2'
_cell_volume   42.34
_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
  Al  Al0  1  0.0  0.0  0.97  1.0
  Si  Si3  1  0.0  0.0  0.67  1.0
  B  B1  1  0.0  0.0  0.36  1.0
  B  B2  1  0.0  0.0  0.69  1.0

data_AlSiB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   116.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlSiB2
_chemical_formula_sum   'Al2 Si2 B4'
_cell_volume   84.69
_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
  Al  Al0  2  0.0  0.0  0.03  1.0
  Si  Si1  2  0.0  0.0  0.33  1.0
  B  B2  2  0.0  0.0  0.31  1.0
  B  B3  2  0.0  0.0  0.64  1.0

Al Si B B
Al Si B B 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 