data_Be3As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3As4
_chemical_formula_sum   'Be3 As4'
_cell_volume   132.14
_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  Be4  1  0.06  0.84  0.22  1.0
  Be  Be5  1  0.13  0.0  0.22  1.0
  Be  Be6  1  0.94  0.84  0.22  1.0
  As  As0  1  0.0  0.0  0.57  1.0
  As  As1  1  0.0  0.0  0.88  1.0
  As  As2  1  0.0  0.45  0.0  1.0
  As  As3  1  0.13  0.23  0.0  1.0

data_Be3As4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3As4
_chemical_formula_sum   'Be3 As4'
_cell_volume   132.14
_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  0.06  0.84  0.22  1.0
  Be  Be1  1  0.13  0.0  0.22  1.0
  Be  Be2  1  0.94  0.84  0.22  1.0
  As  As3  1  0.0  0.0  0.57  1.0
  As  As4  1  0.0  0.0  0.88  1.0
  As  As5  1  0.0  0.45  0.0  1.0
  As  As6  1  0.13  0.23  0.0  1.0

Be Be Be As As As As
Be Be Be As As As As 0 1 o + o 0 2 - o o 0 3 o + o 1 3 o o o 2 3 + + o 3 4 o o o 4 6 o o + 5 6 o o o 