data_Ca2MoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   5.5
_cell_angle_alpha   109.61
_cell_angle_beta   109.61
_cell_angle_gamma   29.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MoAu
_chemical_formula_sum   'Ca2 Mo1 Au1'
_cell_volume   93.23
_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  0.59  0.0  0.78  1.0
  Ca  Ca2  1  0.41  0.0  0.6  1.0
  Mo  Mo3  1  0.35  0.0  0.41  1.0
  Au  Au0  1  0.1  0.0  0.11  1.0

data_Ca2MoAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.5
_cell_length_c   6.05
_cell_angle_alpha   109.61
_cell_angle_beta   104.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MoAu
_chemical_formula_sum   'Ca2 Mo1 Au1'
_cell_volume   93.23
_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  0.6  0.41  1.0
  Ca  Ca1  1  0.0  0.78  0.59  1.0
  Mo  Mo2  1  0.0  0.41  0.35  1.0
  Au  Au3  1  0.0  0.11  0.1  1.0

Ca Ca Mo Au
Ca Ca Mo Au 0 1 o o o 1 2 o o o 2 3 o o o 