data_CaLaBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   4.97
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaBe2
_chemical_formula_sum   'Ca1 La1 Be2'
_cell_volume   89.1
_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  0.76  0.0  0.54  1.0
  La  La3  1  0.76  0.49  0.0  1.0
  Be  Be0  1  0.0  0.49  0.54  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0

data_CaLaBe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.97
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaBe2
_chemical_formula_sum   'Ca1 La1 Be2'
_cell_volume   89.1
_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  0.76  0.0  0.54  1.0
  La  La1  1  0.76  0.49  -0.0  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Be  Be3  1  0.0  0.49  0.54  1.0

Ca La Be Be
Ca La Be Be 0 2 + - o 0 2 + o o 0 3 + o o 0 3 + o + 1 3 + o o 1 3 + + o 1 2 + o - 1 2 + o o 