data_MnCdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   142.38
_cell_angle_beta   142.38
_cell_angle_gamma   54.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCdSe2
_chemical_formula_sum   'Mn1 Cd1 Se2'
_cell_volume   85.37
_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  Mn1  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.0  0.98  0.73  1.0
  Se  Se2  1  0.98  0.0  0.73  1.0
  Se  Se3  1  0.0  0.0  0.46  1.0

data_MnCdSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   6.13
_cell_angle_alpha   108.81
_cell_angle_beta   108.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCdSe2
_chemical_formula_sum   'Mn1 Cd1 Se2'
_cell_volume   85.37
_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  0.25  0.98  0.25  1.0
  Se  Se2  1  0.27  0.0  0.25  1.0
  Se  Se3  1  0.54  0.0  0.54  1.0

Mn Cd Se Se
Mn Cd Se Se 0 2 - o - 0 1 o - - 1 2 - + o 1 3 o + o 2 3 + o o 