data_Ca2CoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   4.92
_cell_angle_alpha   107.26
_cell_angle_beta   107.26
_cell_angle_gamma   34.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoAu
_chemical_formula_sum   'Ca2 Co1 Au1'
_cell_volume   88.46
_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  0.17  0.0  0.19  1.0
  Ca  Ca2  1  0.43  0.0  0.25  1.0
  Co  Co3  1  0.43  0.0  0.39  1.0
  Au  Au0  1  0.38  0.0  0.18  1.0

data_Ca2CoAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.92
_cell_length_c   5.82
_cell_angle_alpha   107.26
_cell_angle_beta   107.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoAu
_chemical_formula_sum   'Ca2 Co1 Au1'
_cell_volume   88.46
_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  0.19  0.17  1.0
  Ca  Ca1  1  0.0  0.25  0.43  1.0
  Co  Co2  1  0.0  0.39  0.43  1.0
  Au  Au3  1  0.0  0.18  0.38  1.0

Ca Ca Co Au