data_BeFePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.38
_cell_angle_alpha   106.13
_cell_angle_beta   106.13
_cell_angle_gamma   33.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFePt2
_chemical_formula_sum   'Be1 Fe1 Pt2'
_cell_volume   50.11
_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  0.68  0.0  0.22  1.0
  Fe  Fe1  1  0.53  0.0  0.95  1.0
  Pt  Pt2  1  0.04  0.0  0.2  1.0
  Pt  Pt3  1  0.16  0.0  0.91  1.0

data_BeFePt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.38
_cell_length_c   4.64
_cell_angle_alpha   106.13
_cell_angle_beta   106.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFePt2
_chemical_formula_sum   'Be1 Fe1 Pt2'
_cell_volume   50.11
_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  0.22  0.68  1.0
  Fe  Fe1  1  0.0  0.95  0.53  1.0
  Pt  Pt2  1  0.0  0.2  0.04  1.0
  Pt  Pt3  1  0.0  0.91  0.16  1.0

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