data_TiMnCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   139.68
_cell_angle_beta   133.92
_cell_angle_gamma   62.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnCd2
_chemical_formula_sum   'Ti1 Mn1 Cd2'
_cell_volume   67.16
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.0  0.0  0.49  1.0
  Cd  Cd0  1  0.81  0.0  0.31  1.0
  Cd  Cd1  1  0.0  0.06  0.18  1.0

data_TiMnCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   4.12
_cell_length_c   5.26
_cell_angle_alpha   113.04
_cell_angle_beta   110.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnCd2
_chemical_formula_sum   'Ti1 Mn1 Cd2'
_cell_volume   67.16
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.51  0.51  0.51  1.0
  Cd  Cd2  1  0.5  0.69  0.5  1.0
  Cd  Cd3  1  0.82  0.88  0.88  1.0

Ti Mn Cd Cd
Ti Mn Cd Cd 0 3 o o o 1 2 - o o 