data_CaBeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.56
_cell_length_b   3.1
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeB2
_chemical_formula_sum   'Ca1 Be1 B2'
_cell_volume   44.56
_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  Ca3  1  0.0  0.0  0.81  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.28  0.55  0.78  1.0
  B  B1  1  0.28  0.55  0.84  1.0

data_CaBeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.56
_cell_length_b   3.1
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeB2
_chemical_formula_sum   'Ca1 Be1 B2'
_cell_volume   44.56
_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  0.0  0.0  0.81  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.28  0.55  0.78  1.0
  B  B3  1  0.28  0.55  0.84  1.0

Ca Be B B
Ca Be B B 0 1 o o + 2 3 o o o 