data_Mg2CdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   6.89
_cell_angle_alpha   149.21
_cell_angle_beta   146.64
_cell_angle_gamma   46.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CdSe
_chemical_formula_sum   'Mg2 Cd1 Se1'
_cell_volume   91.69
_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
  Mg  Mg1  1  0.0  0.0  0.36  1.0
  Mg  Mg2  1  0.83  0.0  0.77  1.0
  Cd  Cd0  1  0.0  0.98  0.65  1.0
  Se  Se3  1  0.0  0.0  0.9  1.0

data_Mg2CdSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.95
_cell_length_c   6.89
_cell_angle_alpha   106.68
_cell_angle_beta   105.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CdSe
_chemical_formula_sum   'Mg2 Cd1 Se1'
_cell_volume   91.69
_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
  Mg  Mg0  1  0.06  0.23  0.06  1.0
  Mg  Mg1  1  0.64  0.64  0.64  1.0
  Cd  Cd2  1  0.35  0.33  0.33  1.0
  Se  Se3  1  0.1  0.1  0.1  1.0

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