data_MnCd2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.39
_cell_length_b   9.39
_cell_length_c   9.39
_cell_angle_alpha   17.23
_cell_angle_beta   17.23
_cell_angle_gamma   17.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCd2Ni
_chemical_formula_sum   'Mn1 Cd2 Ni1'
_cell_volume   63.46
_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
  Mn  Mn2  1  0.0  0.0  0.17  1.0
  Cd  Cd0  1  0.0  0.0  0.46  1.0
  Cd  Cd1  1  0.0  0.0  0.07  1.0
  Ni  Ni3  1  0.0  0.0  0.68  1.0

data_MnCd2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.87
_cell_length_b   2.81
_cell_length_c   9.39
_cell_angle_alpha   90.0
_cell_angle_beta   99.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnCd2Ni
_chemical_formula_sum   'Mn2 Cd4 Ni2'
_cell_volume   126.91
_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
  Mn  Mn0  2  0.0  0.0  0.83  1.0
  Cd  Cd1  2  0.0  0.0  0.54  1.0
  Cd  Cd2  2  0.0  0.0  0.93  1.0
  Ni  Ni3  2  0.0  0.0  0.32  1.0

Mn Cd Cd Ni
Mn Cd Cd Ni 0 2 o o o 1 3 o o o 