data_Ca3Mg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Mg4
_chemical_formula_sum   'Ca3 Mg4'
_cell_volume   234.83
_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  0.71  0.96  0.91  1.0
  Ca  Ca1  1  0.41  0.0  0.91  1.0
  Ca  Ca2  1  0.29  0.96  0.91  1.0
  Mg  Mg3  1  0.0  0.0  0.38  1.0
  Mg  Mg4  1  0.0  0.0  0.44  1.0
  Mg  Mg5  1  0.0  0.94  0.0  1.0
  Mg  Mg6  1  0.41  0.97  0.0  1.0

data_Ca3Mg4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.81
_cell_length_b   6.83
_cell_length_c   6.83
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Mg4
_chemical_formula_sum   'Ca3 Mg4'
_cell_volume   234.83
_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  0.91  0.29  0.96  1.0
  Ca  Ca1  1  0.91  0.41  0.0  1.0
  Ca  Ca2  1  0.91  0.71  0.96  1.0
  Mg  Mg3  1  0.0  -0.0  0.94  1.0
  Mg  Mg4  1  0.0  0.41  0.97  1.0
  Mg  Mg5  1  0.38  0.0  0.0  1.0
  Mg  Mg6  1  0.44  0.0  0.0  1.0

Ca Ca Ca Mg Mg Mg Mg