data_LaBePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   135.04
_cell_angle_beta   112.65
_cell_angle_gamma   84.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBePt2
_chemical_formula_sum   'La1 Be1 Pt2'
_cell_volume   78.59
_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  La1  1  0.0  0.0  0.7  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.0  0.78  0.33  1.0
  Pt  Pt3  1  0.91  0.0  0.37  1.0

data_LaBePt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   67.35
_cell_angle_beta   67.52
_cell_angle_gamma   67.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBePt2
_chemical_formula_sum   'La1 Be1 Pt2'
_cell_volume   78.59
_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  0.7  0.0  0.3  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.33  0.0  0.45  1.0
  Pt  Pt3  1  0.46  0.91  0.63  1.0

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