data_Cd2MoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.77
_cell_length_b   9.77
_cell_length_c   9.77
_cell_angle_alpha   18.22
_cell_angle_beta   18.22
_cell_angle_gamma   18.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2MoSe
_chemical_formula_sum   'Cd2 Mo1 Se1'
_cell_volume   79.54
_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
  Cd  Cd0  1  0.0  0.0  0.7  1.0
  Cd  Cd1  1  0.0  0.0  0.11  1.0
  Mo  Mo2  1  0.0  0.0  0.4  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Cd2MoSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   3.09
_cell_length_c   9.77
_cell_angle_alpha   90.0
_cell_angle_beta   100.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd2MoSe
_chemical_formula_sum   'Cd4 Mo2 Se2'
_cell_volume   159.09
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Cd  Cd0  2  0.0  0.0  0.3  1.0
  Cd  Cd1  2  0.0  0.0  0.89  1.0
  Mo  Mo2  2  0.0  0.0  0.6  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Cd Cd Mo Se