data_CaSi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.32
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   103.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2B
_chemical_formula_sum   'Ca1 Si2 B1'
_cell_volume   68.31
_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
  Ca  Ca1  1  0.43  0.66  0.68  1.0
  Si  Si2  1  0.04  0.0  0.62  1.0
  Si  Si3  1  0.86  0.66  0.05  1.0
  B  B0  1  0.29  0.0  0.99  1.0

data_CaSi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.85
_cell_length_c   5.48
_cell_angle_alpha   103.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2B
_chemical_formula_sum   'Ca1 Si2 B1'
_cell_volume   68.31
_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
  Ca  Ca0  1  0.34  0.57  0.32  1.0
  Si  Si1  1  0.0  0.96  0.38  1.0
  Si  Si2  1  0.34  0.14  0.95  1.0
  B  B3  1  0.0  0.71  0.01  1.0

Ca Si Si B