data_Be3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3S
_chemical_formula_sum   'Be6 S2'
_cell_volume   99.33
_cell_formula_units_Z   2
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  0.11  0.64  0.45  1.0
  Be  Be1  1  0.34  0.64  0.45  1.0
  Be  Be2  1  0.22  0.57  0.45  1.0
  Be  Be3  1  0.12  0.21  0.35  1.0
  Be  Be4  1  0.88  0.21  0.35  1.0
  Be  Be5  1  0.0  0.28  0.35  1.0
  S  S6  1  0.22  0.28  0.35  1.0
  S  S7  1  0.0  0.57  0.45  1.0

data_Be3S
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Be3S
_chemical_formula_sum   'Be6 S2'
_cell_volume   99.33
_cell_formula_units_Z   2
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  2  0.0  0.79  0.95  1.0
  Be  Be1  2  0.11  0.15  0.05  1.0
  Be  Be2  2  0.23  0.21  0.05  1.0
  S  S3  2  0.11  0.86  0.95  1.0

Be Be Be Be Be Be S S
Be Be Be Be Be Be S S 0 7 o o o 1 2 o o o 3 6 o o o 4 5 + o o 