data_MnCdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   3.89
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCdSe2
_chemical_formula_sum   'Mn1 Cd1 Se2'
_cell_volume   94.27
_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  0.01  0.0  0.25  1.0
  Cd  Cd0  1  0.0  0.95  0.16  1.0
  Se  Se2  1  1.0  0.95  0.46  1.0
  Se  Se3  1  0.97  0.0  0.05  1.0

data_MnCdSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   4.06
_cell_length_c   5.96
_cell_angle_alpha   90.62
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCdSe2
_chemical_formula_sum   'Mn1 Cd1 Se2'
_cell_volume   94.27
_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  0.99  0.75  1.0
  Cd  Cd1  1  0.05  1.0  0.84  1.0
  Se  Se2  1  0.0  0.03  0.95  1.0
  Se  Se3  1  0.05  0.0  0.54  1.0

Mn Cd Se Se