data_Be2As2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   6.19
_cell_angle_alpha   144.22
_cell_angle_beta   144.22
_cell_angle_gamma   51.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2As2Se
_chemical_formula_sum   'Be2 As2 Se1'
_cell_volume   80.72
_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  Be2  1  0.0  0.0  0.75  1.0
  Be  Be3  1  0.0  0.0  0.4  1.0
  As  As0  1  0.0  0.9  0.79  1.0
  As  As1  1  0.9  0.0  0.79  1.0
  Se  Se4  1  0.0  0.0  0.0  1.0

data_Be2As2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   115.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be2As2Se
_chemical_formula_sum   'Be4 As4 Se2'
_cell_volume   161.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.25  1.0
  Be  Be1  2  0.0  0.0  0.6  1.0
  As  As2  4  0.45  0.45  0.11  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Be Be As As Se
Be Be As As Se 0 3 - o o 0 2 o - o 0 1 o o o 1 4 o o o 2 3 - + o 2 4 o + + 3 4 + o + 