data_InAs2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   6.59
_cell_angle_alpha   107.88
_cell_angle_beta   107.88
_cell_angle_gamma   51.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAs2Au
_chemical_formula_sum   'In1 As2 Au1'
_cell_volume   91.21
_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  In3  1  0.38  0.0  0.57  1.0
  As  As0  1  0.45  0.0  0.02  1.0
  As  As1  1  0.87  0.0  0.68  1.0
  Au  Au2  1  0.69  0.0  0.03  1.0

data_InAs2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   4.34
_cell_length_c   6.59
_cell_angle_alpha   107.88
_cell_angle_beta   90.0
_cell_angle_gamma   115.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAs2Au
_chemical_formula_sum   'In1 As2 Au1'
_cell_volume   91.21
_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  In0  1  0.0  0.62  0.43  1.0
  As  As1  1  0.0  0.13  0.32  1.0
  As  As2  1  0.0  0.55  0.98  1.0
  Au  Au3  1  0.0  0.31  0.97  1.0

In As As Au
In As As Au 0 2 o o o 1 3 o o o 