data_BeAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   9.75
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAs3
_chemical_formula_sum   'Be4 As12'
_cell_volume   326.86
_cell_formula_units_Z   4
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  Be12  1  0.17  0.32  0.04  1.0
  Be  Be13  1  0.69  0.44  0.2  1.0
  Be  Be14  1  0.21  0.32  0.47  1.0
  Be  Be15  1  0.74  0.44  0.63  1.0
  As  As0  1  0.86  0.32  0.84  1.0
  As  As1  1  0.01  0.44  0.67  1.0
  As  As2  1  0.9  0.32  1.0  1.0
  As  As3  1  0.05  0.44  0.83  1.0
  As  As4  1  0.35  0.56  0.59  1.0
  As  As5  1  0.6  0.19  0.75  1.0
  As  As6  1  0.31  0.07  0.92  1.0
  As  As7  1  0.56  0.69  0.08  1.0
  As  As8  1  0.56  0.19  0.08  1.0
  As  As9  1  0.31  0.56  0.92  1.0
  As  As10  1  0.6  0.69  0.75  1.0
  As  As11  1  0.35  0.07  0.59  1.0

data_BeAs3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.67
_cell_length_b   5.91
_cell_length_c   9.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BeAs3
_chemical_formula_sum   'Be4 As12'
_cell_volume   326.86
_cell_formula_units_Z   4
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  0.13  0.76  0.94  1.0
  Be  Be1  2  0.3  0.29  0.06  1.0
  As  As2  2  0.25  0.9  0.69  1.0
  As  As3  2  0.25  0.9  0.19  1.0
  As  As4  2  0.34  0.55  0.06  1.0
  As  As5  2  0.42  0.15  0.31  1.0
  As  As6  2  0.42  0.15  0.81  1.0
  As  As7  2  0.5  0.6  0.06  1.0

Be Be Be Be As As As As As As As As As As As As