data_Be2PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   2.95
_cell_length_c   6.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2PSe
_chemical_formula_sum   'Be2 P1 Se1'
_cell_volume   53.15
_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  0.18  0.47  0.78  1.0
  Be  Be1  1  0.77  0.47  0.24  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.48  0.0  0.01  1.0

data_Be2PSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   3.0
_cell_length_c   6.01
_cell_angle_alpha   90.42
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2PSe
_chemical_formula_sum   'Be2 P1 Se1'
_cell_volume   53.15
_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  0.53  0.23  0.76  1.0
  Be  Be1  1  0.53  0.82  0.22  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.52  0.99  1.0

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