data_MnCdB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   3.0
_cell_angle_alpha   101.37
_cell_angle_beta   101.37
_cell_angle_gamma   85.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCdB2
_chemical_formula_sum   'Mn1 Cd1 B2'
_cell_volume   47.68
_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  Mn3  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.99  0.0  0.0  1.0
  B  B0  1  0.1  0.38  0.45  1.0
  B  B1  1  0.1  0.62  0.45  1.0

data_MnCdB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.07
_cell_length_c   4.07
_cell_angle_alpha   85.2
_cell_angle_beta   78.63
_cell_angle_gamma   78.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCdB2
_chemical_formula_sum   'Mn1 Cd1 B2'
_cell_volume   47.68
_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  Mn0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.0  0.01  0.0  1.0
  B  B2  1  0.45  0.9  0.38  1.0
  B  B3  1  0.45  0.9  0.62  1.0

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