data_Mo2AuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   133.38
_cell_angle_beta   133.38
_cell_angle_gamma   68.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2AuSe
_chemical_formula_sum   'Mo2 Au1 Se1'
_cell_volume   66.92
_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  0.19  1.0
  Mo  Mo2  1  0.0  1.0  0.09  1.0
  Au  Au0  1  1.0  0.0  0.09  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Mo2AuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   124.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mo2AuSe
_chemical_formula_sum   'Mo4 Au2 Se2'
_cell_volume   133.83
_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  0.09  1.0
  Mo  Mo1  2  0.5  0.5  0.19  1.0
  Au  Au2  2  0.0  0.0  0.09  1.0
  Se  Se3  2  0.5  0.5  0.0  1.0

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