data_Ca2GaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.16
_cell_angle_alpha   109.19
_cell_angle_beta   109.19
_cell_angle_gamma   34.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaAu
_chemical_formula_sum   'Ca2 Ga1 Au1'
_cell_volume   98.66
_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  Ca1  1  0.21  0.0  0.25  1.0
  Ca  Ca2  1  0.35  0.0  0.41  1.0
  Ga  Ga3  1  0.39  0.0  0.45  1.0
  Au  Au0  1  0.45  0.0  0.15  1.0

data_Ca2GaAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   5.16
_cell_length_c   5.96
_cell_angle_alpha   109.19
_cell_angle_beta   107.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaAu
_chemical_formula_sum   'Ca2 Ga1 Au1'
_cell_volume   98.66
_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  Ca0  1  0.0  0.25  0.21  1.0
  Ca  Ca1  1  0.0  0.41  0.35  1.0
  Ga  Ga2  1  0.0  0.45  0.39  1.0
  Au  Au3  1  0.0  0.15  0.45  1.0

Ca Ca Ga Au
Ca Ca Ga Au 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 