data_CaSiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.49
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   91.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiB2
_chemical_formula_sum   'Ca1 Si1 B2'
_cell_volume   62.79
_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  Ca2  1  0.67  0.0  0.59  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.08  0.75  0.87  1.0
  B  B1  1  0.27  0.75  0.32  1.0

data_CaSiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.49
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   91.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiB2
_chemical_formula_sum   'Ca1 Si1 B2'
_cell_volume   62.79
_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  0.67  0.0  0.59  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.08  0.75  0.87  1.0
  B  B3  1  0.27  0.75  0.32  1.0

Ca Si B B
Ca Si B B 0 3 o - o 0 2 + - o 0 1 + o + 1 2 o - - 1 3 o - o 2 3 o o + 