data_Ca2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   59.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Mg
_chemical_formula_sum   'Ca4 Mg2'
_cell_volume   206.18
_cell_formula_units_Z   2
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  0.25  0.14  0.46  1.0
  Ca  Ca1  1  0.74  0.14  0.46  1.0
  Ca  Ca2  1  0.25  0.86  0.49  1.0
  Ca  Ca3  1  0.74  0.86  0.49  1.0
  Mg  Mg4  1  0.49  0.89  0.46  1.0
  Mg  Mg5  1  0.49  0.11  0.49  1.0

data_Ca2Mg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.95
_cell_length_b   6.31
_cell_length_c   6.34
_cell_angle_alpha   119.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2Mg
_chemical_formula_sum   'Ca4 Mg2'
_cell_volume   206.18
_cell_formula_units_Z   2
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  2  0.49  0.14  0.39  1.0
  Ca  Ca1  2  0.49  0.14  0.89  1.0
  Mg  Mg2  2  0.49  0.89  0.39  1.0

Ca Ca Ca Ca Mg Mg