data_BeZnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   6.35
_cell_angle_alpha   106.68
_cell_angle_beta   106.68
_cell_angle_gamma   56.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeZnSe2
_chemical_formula_sum   'Be1 Zn1 Se2'
_cell_volume   70.79
_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
  Zn  Zn3  1  0.29  0.0  0.0  1.0
  Se  Se1  1  0.41  0.0  0.63  1.0
  Se  Se2  1  0.18  0.0  0.37  1.0

data_BeZnSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   3.77
_cell_length_c   6.35
_cell_angle_alpha   106.68
_cell_angle_beta   90.0
_cell_angle_gamma   118.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeZnSe2
_chemical_formula_sum   'Be1 Zn1 Se2'
_cell_volume   70.79
_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
  Zn  Zn1  1  0.0  0.71  1.0  1.0
  Se  Se2  1  0.0  0.59  0.37  1.0
  Se  Se3  1  0.0  0.82  0.63  1.0

Be Zn Se Se
Be Zn Se Se 0 1 o o o 2 3 o o o 