data_Cd2BAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83
_cell_length_b   7.83
_cell_length_c   6.98
_cell_angle_alpha   95.8
_cell_angle_beta   95.8
_cell_angle_gamma   109.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2BAs3
_chemical_formula_sum   'Cd4 B2 As6'
_cell_volume   396.65
_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
  Cd  Cd8  1  0.31  0.14  0.03  1.0
  Cd  Cd9  1  0.08  0.14  0.4  1.0
  Cd  Cd10  1  0.47  0.86  0.84  1.0
  Cd  Cd11  1  0.7  0.86  0.47  1.0
  B  B6  1  0.58  0.65  0.16  1.0
  B  B7  1  0.2  0.35  0.72  1.0
  As  As0  1  0.58  0.98  0.16  1.0
  As  As1  1  0.2  0.02  0.72  1.0
  As  As2  1  0.18  0.02  0.42  1.0
  As  As3  1  0.21  0.02  0.02  1.0
  As  As4  1  0.6  0.98  0.46  1.0
  As  As5  1  0.57  0.98  0.86  1.0

data_Cd2BAs3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.98
_cell_length_b   7.83
_cell_length_c   7.83
_cell_angle_alpha   109.79
_cell_angle_beta   95.8
_cell_angle_gamma   95.8
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Cd2BAs3
_chemical_formula_sum   'Cd4 B2 As6'
_cell_volume   396.65
_cell_formula_units_Z   2
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
  Cd  Cd0  2  0.03  0.31  0.86  1.0
  Cd  Cd1  2  0.4  0.08  0.86  1.0
  B  B2  2  0.28  0.81  0.35  1.0
  As  As3  2  0.02  0.21  0.98  1.0
  As  As4  2  0.28  0.81  0.02  1.0
  As  As5  2  0.42  0.18  0.98  1.0

Cd Cd Cd Cd B B As As As As As As
Cd Cd Cd Cd B B As As As As As As 0 9 o o o 0 7 o o - 1 8 o o o 1 5 o o o 2 11 o o o 2 6 o o + 3 10 o o o 3 4 o o o 4 6 o o o 5 7 o o o 6 11 o o - 6 10 o o o 7 8 o o o 7 9 o o + 