data_MoAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.66
_cell_length_b   9.66
_cell_length_c   9.66
_cell_angle_alpha   18.9
_cell_angle_beta   18.9
_cell_angle_gamma   18.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAuSe2
_chemical_formula_sum   'Mo1 Au1 Se2'
_cell_volume   82.6
_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
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.23  1.0
  Se  Se2  1  0.0  0.0  0.74  1.0
  Se  Se3  1  0.0  0.0  0.71  1.0

data_MoAuSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.49
_cell_length_b   3.17
_cell_length_c   9.66
_cell_angle_alpha   90.0
_cell_angle_beta   100.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoAuSe2
_chemical_formula_sum   'Mo2 Au2 Se4'
_cell_volume   165.2
_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
  Mo  Mo0  2  0.0  0.0  0.0  1.0
  Au  Au1  2  0.0  0.0  0.77  1.0
  Se  Se2  2  0.0  0.0  0.26  1.0
  Se  Se3  2  0.0  0.0  0.29  1.0

Mo Au Se Se