data_Ca2LaBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.68
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   91.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaBe
_chemical_formula_sum   'Ca2 La1 Be1'
_cell_volume   122.97
_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  0.75  0.84  0.54  1.0
  Ca  Ca2  1  0.69  0.0  0.3  1.0
  La  La3  1  0.44  0.84  0.22  1.0
  Be  Be0  1  0.61  0.0  0.88  1.0

data_Ca2LaBe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.68
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   91.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaBe
_chemical_formula_sum   'Ca2 La1 Be1'
_cell_volume   122.97
_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  0.69  0.0  0.3  1.0
  Ca  Ca1  1  0.75  0.84  0.54  1.0
  La  La2  1  0.44  0.84  0.22  1.0
  Be  Be3  1  0.61  0.0  0.88  1.0

Ca Ca La Be