data_Ca2MnCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.37
_cell_angle_alpha   109.12
_cell_angle_beta   109.12
_cell_angle_gamma   33.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnCd
_chemical_formula_sum   'Ca2 Mn1 Cd1'
_cell_volume   98.59
_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  0.25  0.0  0.31  1.0
  Ca  Ca1  1  0.35  0.0  0.59  1.0
  Mn  Mn3  1  0.49  0.0  0.17  1.0
  Cd  Cd2  1  0.37  0.0  0.5  1.0

data_Ca2MnCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.37
_cell_length_c   5.99
_cell_angle_alpha   109.12
_cell_angle_beta   106.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnCd
_chemical_formula_sum   'Ca2 Mn1 Cd1'
_cell_volume   98.59
_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  0.25  1.0
  Ca  Ca1  1  0.0  0.59  0.35  1.0
  Mn  Mn2  1  0.0  0.17  0.49  1.0
  Cd  Cd3  1  0.0  0.5  0.37  1.0

Ca Ca Mn Cd
Ca Ca Mn Cd 0 3 o o o 0 2 o o o 1 3 o o o 2 3 o o o 