data_Ca2CdSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   5.32
_cell_angle_alpha   107.46
_cell_angle_beta   107.46
_cell_angle_gamma   33.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CdSi
_chemical_formula_sum   'Ca2 Cd1 Si1'
_cell_volume   103.13
_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  0.3  0.0  0.31  1.0
  Ca  Ca1  1  0.53  0.0  0.59  1.0
  Cd  Cd2  1  0.56  0.0  0.57  1.0
  Si  Si3  1  0.68  0.0  0.11  1.0

data_Ca2CdSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.32
_cell_length_c   6.11
_cell_angle_alpha   107.46
_cell_angle_beta   106.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CdSi
_chemical_formula_sum   'Ca2 Cd1 Si1'
_cell_volume   103.13
_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  0.31  0.3  1.0
  Ca  Ca1  1  0.0  0.59  0.53  1.0
  Cd  Cd2  1  0.0  0.57  0.56  1.0
  Si  Si3  1  0.0  0.11  0.68  1.0

Ca Ca Cd Si
Ca Ca Cd Si 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o + 1 3 o o o 2 3 o o + 2 3 o o o 