data_CaCo2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo2Au
_chemical_formula_sum   'Ca1 Co2 Au1'
_cell_volume   70.95
_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  0.0  0.0  0.0  1.0
  Co  Co2  1  0.34  0.0  0.98  1.0
  Co  Co3  1  0.34  0.0  0.32  1.0
  Au  Au0  1  0.0  0.0  0.15  1.0

data_CaCo2Au
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaCo2Au
_chemical_formula_sum   'Ca1 Co2 Au1'
_cell_volume   70.98
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  1.0
  Co  Co1  1  0.34  0.0  0.32  1.0
  Co  Co2  1  0.34  0.0  0.98  1.0
  Au  Au3  1  0.0  0.0  0.15  1.0

Ca Co Co Au
Ca Co Co Au 0 1 o o - 0 3 o o o 2 3 o o o 