data_BePt2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   3.72
_cell_angle_alpha   111.2
_cell_angle_beta   111.2
_cell_angle_gamma   114.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePt2Se
_chemical_formula_sum   'Be1 Pt2 Se1'
_cell_volume   63.32
_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
  Pt  Pt1  1  0.11  0.12  0.38  1.0
  Pt  Pt2  1  0.11  0.88  0.38  1.0
  Se  Se3  1  0.71  0.0  0.0  1.0

data_BePt2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   4.02
_cell_length_c   5.02
_cell_angle_alpha   113.09
_cell_angle_beta   111.2
_cell_angle_gamma   91.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePt2Se
_chemical_formula_sum   'Be1 Pt2 Se1'
_cell_volume   63.32
_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
  Pt  Pt1  1  0.27  0.88  0.99  1.0
  Pt  Pt2  1  0.5  0.12  0.22  1.0
  Se  Se3  1  -0.0  0.0  0.71  1.0

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