data_Ca2AsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   7.71
_cell_angle_alpha   33.07
_cell_angle_beta   33.07
_cell_angle_gamma   33.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AsAu
_chemical_formula_sum   'Ca2 As1 Au1'
_cell_volume   121.65
_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
  Ca  Ca2  1  0.0  0.0  0.78  1.0
  Ca  Ca3  1  0.0  0.0  0.68  1.0
  As  As0  1  0.0  0.0  0.29  1.0
  Au  Au1  1  0.0  0.0  0.03  1.0

data_Ca2AsAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.61
_cell_length_b   4.39
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   109.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2AsAu
_chemical_formula_sum   'Ca4 As2 Au2'
_cell_volume   243.3
_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
  Ca  Ca0  2  0.0  0.0  0.22  1.0
  Ca  Ca1  2  0.0  0.0  0.32  1.0
  As  As2  2  0.0  0.0  0.71  1.0
  Au  Au3  2  0.0  0.0  0.97  1.0

Ca Ca As Au
Ca Ca As Au 0 1 o o o 0 3 o o + 2 3 o o o 