data_CrSi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSi2B
_chemical_formula_sum   'Cr1 Si2 B1'
_cell_volume   43.49
_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
  Cr  Cr1  1  0.53  0.53  0.49  1.0
  Si  Si2  1  0.0  0.0  0.56  1.0
  Si  Si3  1  0.53  0.53  0.26  1.0
  B  B0  1  0.0  0.0  0.25  1.0

data_CrSi2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrSi2B
_chemical_formula_sum   'Cr2 Si4 B2'
_cell_volume   86.98
_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
  Cr  Cr0  2  0.03  0.5  0.49  1.0
  Si  Si1  2  0.0  0.0  0.56  1.0
  Si  Si2  2  0.03  0.5  0.26  1.0
  B  B3  2  0.0  0.0  0.25  1.0

Cr Si Si B
Cr Si Si B 0 2 o o o 1 3 o o o 