data_MnCd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   3.15
_cell_angle_alpha   98.15
_cell_angle_beta   98.15
_cell_angle_gamma   125.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCd2Se
_chemical_formula_sum   'Mn1 Cd2 Se1'
_cell_volume   85.43
_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  0.87  0.38  0.5  1.0
  Cd  Cd1  1  0.87  0.62  0.5  1.0
  Se  Se3  1  0.72  0.0  0.0  1.0

data_MnCd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.38
_cell_length_c   5.9
_cell_angle_alpha   112.49
_cell_angle_beta   98.15
_cell_angle_gamma   105.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCd2Se
_chemical_formula_sum   'Mn1 Cd2 Se1'
_cell_volume   85.43
_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  0.12  0.62  0.49  1.0
  Cd  Cd2  1  0.88  0.38  0.26  1.0
  Se  Se3  1  0.0  0.0  0.72  1.0

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