data_MgSc2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   146.39
_cell_angle_beta   130.25
_cell_angle_gamma   61.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Cd
_chemical_formula_sum   'Mg1 Sc2 Cd1'
_cell_volume   91.18
_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  Mg1  1  0.0  0.0  0.59  1.0
  Sc  Sc2  1  0.0  0.53  0.13  1.0
  Sc  Sc3  1  0.0  0.0  0.71  1.0
  Cd  Cd0  1  0.0  0.53  0.1  1.0

data_MgSc2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.06
_cell_length_c   6.02
_cell_angle_alpha   114.87
_cell_angle_beta   106.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Cd
_chemical_formula_sum   'Mg1 Sc2 Cd1'
_cell_volume   91.18
_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  Mg0  1  0.0  0.59  0.59  1.0
  Sc  Sc1  1  0.0  0.71  0.71  1.0
  Sc  Sc2  1  0.47  0.6  0.6  1.0
  Cd  Cd3  1  0.47  0.57  0.57  1.0

Mg Sc Sc Cd
Mg Sc Sc Cd 0 2 o o o 1 3 o o o 