data_BAs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53
_cell_length_b   8.53
_cell_length_c   8.53
_cell_angle_alpha   156.79
_cell_angle_beta   156.79
_cell_angle_gamma   33.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BAs2Se
_chemical_formula_sum   'B1 As2 Se1'
_cell_volume   96.29
_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
  B  B2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.72  0.09  1.0
  As  As1  1  0.72  0.0  0.09  1.0
  Se  Se3  1  0.0  0.0  0.18  1.0

data_BAs2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   8.53
_cell_angle_alpha   90.0
_cell_angle_beta   106.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BAs2Se
_chemical_formula_sum   'B2 As4 Se2'
_cell_volume   192.59
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  B  B0  2  0.0  0.0  0.0  1.0
  As  As1  4  0.23  0.14  0.37  1.0
  Se  Se2  2  0.18  0.0  0.18  1.0

B As As Se
B As As Se 0 3 o o o 1 2 - + o 1 3 o + o 2 3 + o o 