data_ScCd2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   142.35
_cell_angle_beta   142.35
_cell_angle_gamma   54.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCd2As
_chemical_formula_sum   'Sc1 Cd2 As1'
_cell_volume   85.17
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.0  0.98  0.72  1.0
  Cd  Cd2  1  0.98  0.0  0.72  1.0
  As  As0  1  0.0  0.0  0.45  1.0

data_ScCd2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   117.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScCd2As
_chemical_formula_sum   'Sc2 Cd4 As2'
_cell_volume   170.34
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Cd  Cd1  4  0.49  0.49  0.25  1.0
  As  As2  2  0.0  0.0  0.55  1.0

Sc Cd Cd As
Sc Cd Cd As 0 2 - o - 0 1 o - - 1 2 - + o 1 3 o + o 2 3 + o o 