data_CdMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   4.0
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdMoSe2
_chemical_formula_sum   'Cd1 Mo1 Se2'
_cell_volume   77.9
_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  0.71  0.0  0.61  1.0
  Mo  Mo1  1  0.0  0.0  0.69  1.0
  Se  Se2  1  0.71  0.0  0.33  1.0
  Se  Se3  1  0.0  0.0  0.56  1.0

data_CdMoSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.43
_cell_length_b   4.0
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CdMoSe2
_chemical_formula_sum   'Cd1 Mo1 Se2'
_cell_volume   77.9
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.71  0.0  0.61  1.0
  Mo  Mo1  1  0.0  0.0  0.69  1.0
  Se  Se2  1  0.0  0.0  0.56  1.0
  Se  Se3  1  0.71  0.0  0.33  1.0

Cd Mo Se Se
Cd Mo Se Se 0 3 + o o 0 1 + o o 0 2 o o o 1 3 o o o 2 3 + o o 