data_CaCrCd2
_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   128.89
_cell_angle_beta   125.99
_cell_angle_gamma   77.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrCd2
_chemical_formula_sum   'Ca1 Cr1 Cd2'
_cell_volume   91.42
_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
  Ca  Ca0  1  0.0  0.0  0.07  1.0
  Cr  Cr3  1  0.0  0.41  0.05  1.0
  Cd  Cd1  1  0.0  0.41  0.11  1.0
  Cd  Cd2  1  0.0  0.0  0.19  1.0

data_CaCrCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.58
_cell_length_b   4.82
_cell_length_c   5.31
_cell_angle_alpha   117.01
_cell_angle_beta   115.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrCd2
_chemical_formula_sum   'Ca1 Cr1 Cd2'
_cell_volume   91.42
_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
  Ca  Ca0  1  0.0  0.07  0.07  1.0
  Cr  Cr1  1  0.59  0.64  0.64  1.0
  Cd  Cd2  1  0.0  0.19  0.19  1.0
  Cd  Cd3  1  0.59  0.7  0.7  1.0

Ca Cr Cd Cd
Ca Cr Cd Cd 0 3 o o o 1 2 o o o 