data_La2BeCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   3.57
_cell_angle_alpha   90.82
_cell_angle_beta   90.82
_cell_angle_gamma   90.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2BeCo
_chemical_formula_sum   'La2 Be1 Co1'
_cell_volume   87.89
_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
  La  La2  1  0.71  0.24  0.78  1.0
  La  La3  1  0.71  0.76  0.78  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.5  0.0  0.0  1.0

data_La2BeCo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.57
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   La2BeCo
_chemical_formula_sum   'La2 Be1 Co1'
_cell_volume   87.9
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  La  La0  2  0.78  0.24  0.71  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.0  0.0  0.5  1.0

La La Be Co
La La Be Co 0 3 o o + 0 2 + o + 1 3 o + + 1 2 + + + 