data_BeTePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.63
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   108.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTePt2
_chemical_formula_sum   'Be1 Te1 Pt2'
_cell_volume   67.29
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.98  0.0  0.55  1.0
  Pt  Pt1  1  0.24  0.82  0.05  1.0
  Pt  Pt2  1  0.73  0.82  0.04  1.0

data_BeTePt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.64
_cell_length_c   5.36
_cell_angle_alpha   108.15
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTePt2
_chemical_formula_sum   'Be1 Te1 Pt2'
_cell_volume   67.29
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.02  0.45  1.0
  Pt  Pt2  1  0.18  0.27  0.96  1.0
  Pt  Pt3  1  0.18  0.76  0.95  1.0

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