data_MoAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   140.27
_cell_angle_beta   140.27
_cell_angle_gamma   57.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAuSe2
_chemical_formula_sum   'Mo1 Au1 Se2'
_cell_volume   75.44
_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  0.01  1.0
  Au  Au0  1  0.94  0.0  0.5  1.0
  Se  Se2  1  0.0  0.94  0.5  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_MoAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   5.71
_cell_angle_alpha   109.87
_cell_angle_beta   109.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAuSe2
_chemical_formula_sum   'Mo1 Au1 Se2'
_cell_volume   75.44
_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  Mo0  1  0.01  0.01  0.01  1.0
  Au  Au1  1  0.5  0.56  0.56  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.56  0.5  0.56  1.0

Mo Au Se Se