data_BePtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   6.16
_cell_angle_alpha   97.16
_cell_angle_beta   97.16
_cell_angle_gamma   41.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePtSe2
_chemical_formula_sum   'Be1 Pt1 Se2'
_cell_volume   97.76
_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  0.81  0.0  0.12  1.0
  Pt  Pt1  1  0.04  0.0  0.35  1.0
  Se  Se2  1  0.2  0.0  0.92  1.0
  Se  Se3  1  0.42  0.0  0.76  1.0

data_BePtSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.89
_cell_length_c   6.16
_cell_angle_alpha   97.16
_cell_angle_beta   90.0
_cell_angle_gamma   110.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePtSe2
_chemical_formula_sum   'Be1 Pt1 Se2'
_cell_volume   97.76
_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  0.19  0.88  1.0
  Pt  Pt1  1  0.0  0.96  0.65  1.0
  Se  Se2  1  0.0  0.58  0.24  1.0
  Se  Se3  1  0.0  0.8  0.08  1.0

Be Pt Se Se