data_CaNi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   43.6
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2Au
_chemical_formula_sum   'Ca1 Ni2 Au1'
_cell_volume   69.19
_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  0.67  1.0
  Ni  Ni2  1  0.92  0.0  0.75  1.0
  Ni  Ni3  1  0.0  0.0  0.04  1.0
  Au  Au0  1  0.92  0.0  0.47  1.0

data_CaNi2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   3.83
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   111.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2Au
_chemical_formula_sum   'Ca1 Ni2 Au1'
_cell_volume   69.19
_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  0.33  0.0  0.33  1.0
  Ni  Ni1  1  0.25  0.92  0.25  1.0
  Ni  Ni2  1  0.96  0.0  0.96  1.0
  Au  Au3  1  0.53  0.92  0.53  1.0

Ca Ni Ni Au