data_MoAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAuSe2
_chemical_formula_sum   'Mo1 Au1 Se2'
_cell_volume   71.05
_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  0.24  0.0  0.0  1.0
  Se  Se2  1  0.62  0.64  0.67  1.0
  Se  Se3  1  0.62  0.36  0.67  1.0

data_MoAuSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.35
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MoAuSe2
_chemical_formula_sum   'Mo1 Au1 Se2'
_cell_volume   71.05
_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
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.24  1.0
  Se  Se2  2  0.67  0.36  0.62  1.0

Mo Au Se Se
Mo Au Se Se 0 1 o o o 2 3 o o o 