data_LaBePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.42
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   103.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBePt2
_chemical_formula_sum   'La1 Be1 Pt2'
_cell_volume   75.29
_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  0.22  0.0  0.18  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.91  0.71  0.2  1.0
  Pt  Pt3  1  0.99  0.71  0.17  1.0

data_LaBePt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   3.45
_cell_length_c   6.56
_cell_angle_alpha   103.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBePt2
_chemical_formula_sum   'La1 Be1 Pt2'
_cell_volume   75.29
_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  0.78  0.82  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.29  0.01  0.83  1.0
  Pt  Pt3  1  0.29  0.09  0.8  1.0

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