data_Ca2MgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   6.52
_cell_angle_alpha   147.36
_cell_angle_beta   131.48
_cell_angle_gamma   59.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgAu
_chemical_formula_sum   'Ca2 Mg1 Au1'
_cell_volume   111.23
_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  0.0  0.0  0.82  1.0
  Ca  Ca2  1  0.83  0.0  0.9  1.0
  Mg  Mg3  1  0.0  0.0  0.24  1.0
  Au  Au0  1  0.0  0.68  0.67  1.0

data_Ca2MgAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   5.36
_cell_length_c   6.52
_cell_angle_alpha   114.26
_cell_angle_beta   106.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgAu
_chemical_formula_sum   'Ca2 Mg1 Au1'
_cell_volume   111.23
_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  0.82  0.82  1.0
  Ca  Ca1  1  0.0  0.9  0.07  1.0
  Mg  Mg2  1  0.0  0.24  0.24  1.0
  Au  Au3  1  0.32  0.99  0.99  1.0

Ca Ca Mg Au
Ca Ca Mg Au 0 1 - o o 0 3 o - o 1 3 + - o 1 2 + o + 