data_BePtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   126.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePtSe2
_chemical_formula_sum   'Be1 Pt1 Se2'
_cell_volume   75.65
_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  0.0  0.0  0.5  1.0
  Se  Se2  1  0.65  0.0  0.43  1.0
  Se  Se3  1  0.65  0.0  0.56  1.0

data_BePtSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.31
_cell_length_b   7.0
_cell_length_c   3.66
_cell_angle_alpha   90.0
_cell_angle_beta   116.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BePtSe2
_chemical_formula_sum   'Be1 Pt1 Se2'
_cell_volume   75.65
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.5  0.0  1.0
  Se  Se2  2  0.0  0.43  0.35  1.0

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