data_BeAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11
_cell_length_b   8.11
_cell_length_c   3.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAs3
_chemical_formula_sum   'Be2 As6'
_cell_volume   204.52
_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  Be6  1  0.0  0.68  0.9  1.0
  Be  Be7  1  0.06  0.34  0.69  1.0
  As  As0  1  0.0  0.21  0.69  1.0
  As  As1  1  0.27  0.42  0.69  1.0
  As  As2  1  0.73  0.42  0.69  1.0
  As  As3  1  0.06  0.81  0.9  1.0
  As  As4  1  0.78  0.61  0.9  1.0
  As  As5  1  0.33  0.61  0.9  1.0

data_BeAs3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.59
_cell_length_b   8.11
_cell_length_c   8.11
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BeAs3
_chemical_formula_sum   'Be2 As6'
_cell_volume   204.52
_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  0.4  0.03  0.33  1.0
  As  As1  2  0.4  0.24  0.41  1.0
  As  As2  2  0.4  0.7  0.41  1.0
  As  As3  2  0.4  0.97  0.2  1.0

Be Be As As As As As As