data_BeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.66
_cell_length_b   11.66
_cell_length_c   11.66
_cell_angle_alpha   164.4
_cell_angle_beta   164.4
_cell_angle_gamma   22.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAs2
_chemical_formula_sum   'Be2 As4'
_cell_volume   114.45
_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  Be4  1  0.0  0.58  0.72  1.0
  Be  Be5  1  0.0  0.0  0.0  1.0
  As  As0  1  0.58  0.0  0.94  1.0
  As  As1  1  0.0  0.0  0.22  1.0
  As  As2  1  0.58  0.0  0.5  1.0
  As  As3  1  0.0  0.0  0.66  1.0

data_BeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   11.66
_cell_angle_alpha   97.8
_cell_angle_beta   97.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAs2
_chemical_formula_sum   'Be2 As4'
_cell_volume   114.45
_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  0.0  0.0  0.0  1.0
  Be  Be1  1  0.86  0.58  0.86  1.0
  As  As2  1  0.06  0.0  0.64  1.0
  As  As3  1  0.34  0.0  0.34  1.0
  As  As4  1  0.5  0.0  0.09  1.0
  As  As5  1  0.78  0.0  0.78  1.0

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