data_MnCd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   7.1
_cell_angle_alpha   152.12
_cell_angle_beta   148.54
_cell_angle_gamma   42.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCd2Se
_chemical_formula_sum   'Mn1 Cd2 Se1'
_cell_volume   87.13
_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  Mn2  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.0  0.92  0.09  1.0
  Cd  Cd1  1  0.71  0.0  0.53  1.0
  Se  Se3  1  0.0  0.0  0.62  1.0

data_MnCd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   3.85
_cell_length_c   7.1
_cell_angle_alpha   105.73
_cell_angle_beta   103.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCd2Se
_chemical_formula_sum   'Mn1 Cd2 Se1'
_cell_volume   87.13
_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  0.53  0.82  1.0
  Cd  Cd2  1  0.08  0.16  0.16  1.0
  Se  Se3  1  0.0  0.62  0.62  1.0

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