data_MgCd2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.6
_cell_length_b   9.6
_cell_length_c   9.6
_cell_angle_alpha   19.11
_cell_angle_beta   19.11
_cell_angle_gamma   19.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCd2Si
_chemical_formula_sum   'Mg1 Cd2 Si1'
_cell_volume   82.96
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.0  0.0  0.26  1.0
  Cd  Cd1  1  0.0  0.0  0.01  1.0
  Si  Si3  1  0.0  0.0  0.13  1.0

data_MgCd2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.52
_cell_length_b   3.19
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   101.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgCd2Si
_chemical_formula_sum   'Mg2 Cd4 Si2'
_cell_volume   165.92
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Cd  Cd1  2  0.0  0.0  0.74  1.0
  Cd  Cd2  2  0.0  0.0  0.99  1.0
  Si  Si3  2  0.0  0.0  0.87  1.0

Mg Cd Cd Si
Mg Cd Cd Si 0 2 o o o 0 3 o o o 1 3 o o o 2 3 o o o 