data_BeAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAs2Br
_chemical_formula_sum   'Be1 As2 Br1'
_cell_volume   82.19
_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  Be2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.95  0.0  0.27  1.0
  As  As1  1  0.95  0.0  0.31  1.0
  Br  Br3  1  0.0  0.0  0.29  1.0

data_BeAs2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAs2Br
_chemical_formula_sum   'Be1 As2 Br1'
_cell_volume   82.19
_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  0.0  0.0  0.0  1.0
  As  As1  1  0.95  0.0  0.27  1.0
  As  As2  1  0.95  0.0  0.31  1.0
  Br  Br3  1  0.0  0.0  0.29  1.0

Be As As Br
Be As As Br 0 2 - o o 0 1 - o o 0 3 o o o 1 3 + o o 2 3 + o o 