data_InAuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   147.33
_cell_angle_beta   147.33
_cell_angle_gamma   46.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAuSe
_chemical_formula_sum   'In1 Au1 Se1'
_cell_volume   65.34
_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
  In  In1  1  0.0  0.0  0.77  1.0
  Au  Au0  1  0.0  0.0  0.01  1.0
  Se  Se2  1  0.0  0.0  0.38  1.0

data_InAuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   113.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   InAuSe
_chemical_formula_sum   'In2 Au2 Se2'
_cell_volume   130.69
_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
  In  In0  2  0.27  0.5  0.77  1.0
  Au  Au1  2  0.01  0.0  0.01  1.0
  Se  Se2  2  0.38  0.0  0.38  1.0

In Au Se
In Au Se 0 1 o o + 0 2 o o o 1 2 o o o 