data_LaBe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   2.96
_cell_angle_alpha   97.05
_cell_angle_beta   97.05
_cell_angle_gamma   123.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBe2Ni
_chemical_formula_sum   'La1 Be2 Ni1'
_cell_volume   64.52
_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  0.46  0.0  0.0  1.0
  Be  Be0  1  0.84  0.3  0.43  1.0
  Be  Be1  1  0.84  0.7  0.43  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_LaBe2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.91
_cell_length_c   5.21
_cell_angle_alpha   61.89
_cell_angle_beta   82.95
_cell_angle_gamma   74.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBe2Ni
_chemical_formula_sum   'La1 Be2 Ni1'
_cell_volume   64.52
_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  La0  1  0.0  0.0  0.46  1.0
  Be  Be1  1  0.57  0.3  0.54  1.0
  Be  Be2  1  0.57  0.7  0.14  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

La Be Be Ni