data_SrCd2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   121.15
_cell_angle_beta   121.15
_cell_angle_gamma   88.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCd2As
_chemical_formula_sum   'Sr1 Cd2 As1'
_cell_volume   103.95
_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
  Sr  Sr3  1  0.0  0.61  0.91  1.0
  Cd  Cd1  1  0.61  0.0  0.91  1.0
  Cd  Cd2  1  0.0  0.0  0.82  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_SrCd2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.31
_cell_angle_alpha   119.42
_cell_angle_beta   119.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCd2As
_chemical_formula_sum   'Sr1 Cd2 As1'
_cell_volume   103.95
_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
  Sr  Sr0  1  0.7  0.61  0.7  1.0
  Cd  Cd1  1  0.09  0.0  0.7  1.0
  Cd  Cd2  1  0.18  0.0  0.18  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Sr Cd Cd As
Sr Cd Cd As 0 3 o + + 1 3 + o + 2 3 o o + 