data_TaOsAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   131.25
_cell_angle_beta   131.25
_cell_angle_gamma   71.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaOsAu2
_chemical_formula_sum   'Ta1 Os1 Au2'
_cell_volume   66.44
_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
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.04  0.0  0.0  1.0
  Au  Au0  1  0.0  0.04  0.0  1.0
  Au  Au1  1  0.0  0.0  0.01  1.0

data_TaOsAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   125.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaOsAu2
_chemical_formula_sum   'Ta2 Os2 Au4'
_cell_volume   132.88
_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
  Ta  Ta0  2  0.0  0.0  0.0  1.0
  Os  Os1  2  0.5  0.5  0.03  1.0
  Au  Au2  2  0.03  0.0  0.03  1.0
  Au  Au3  2  0.5  0.5  0.99  1.0

Ta Os Au Au
Ta Os Au Au 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 