data_CaMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91
_cell_length_b   8.91
_cell_length_c   9.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg3
_chemical_formula_sum   'Ca6 Mg18'
_cell_volume   672.73
_cell_formula_units_Z   6
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  0.05  0.12  0.45  1.0
  Ca  Ca1  1  0.5  0.6  0.45  1.0
  Ca  Ca2  1  0.91  0.0  0.45  1.0
  Ca  Ca3  1  0.5  0.6  0.34  1.0
  Ca  Ca4  1  0.95  0.12  0.34  1.0
  Ca  Ca5  1  0.0  0.0  0.34  1.0
  Mg  Mg6  1  0.02  0.15  0.73  1.0
  Mg  Mg7  1  0.48  0.56  0.73  1.0
  Mg  Mg8  1  0.95  0.0  0.73  1.0
  Mg  Mg9  1  0.52  0.56  0.84  1.0
  Mg  Mg10  1  0.98  0.15  0.84  1.0
  Mg  Mg11  1  0.96  0.0  0.84  1.0
  Mg  Mg12  1  0.52  0.56  0.05  1.0
  Mg  Mg13  1  0.98  0.15  0.05  1.0
  Mg  Mg14  1  0.96  0.0  0.05  1.0
  Mg  Mg15  1  0.02  0.15  0.94  1.0
  Mg  Mg16  1  0.48  0.56  0.94  1.0
  Mg  Mg17  1  0.95  0.0  0.94  1.0
  Mg  Mg18  1  0.46  0.57  0.89  1.0
  Mg  Mg19  1  0.0  0.14  0.0  1.0
  Mg  Mg20  1  0.46  0.57  0.0  1.0
  Mg  Mg21  1  0.0  0.14  0.89  1.0
  Mg  Mg22  1  0.0  0.0  0.0  1.0
  Mg  Mg23  1  0.0  0.0  0.89  1.0

data_CaMg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.91
_cell_length_b   8.91
_cell_length_c   9.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg3
_chemical_formula_sum   'Ca6 Mg18'
_cell_volume   672.73
_cell_formula_units_Z   6
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  0.0  0.34  1.0
  Ca  Ca1  1  0.05  0.12  0.45  1.0
  Ca  Ca2  1  0.5  0.6  0.34  1.0
  Ca  Ca3  1  0.5  0.6  0.45  1.0
  Ca  Ca4  1  0.91  0.0  0.45  1.0
  Ca  Ca5  1  0.95  0.12  0.34  1.0
  Mg  Mg6  1  -0.0  0.14  -0.0  1.0
  Mg  Mg7  1  -0.0  0.14  0.89  1.0
  Mg  Mg8  1  0.0  0.0  0.0  1.0
  Mg  Mg9  1  0.0  0.0  0.89  1.0
  Mg  Mg10  1  0.02  0.15  0.73  1.0
  Mg  Mg11  1  0.02  0.15  0.94  1.0
  Mg  Mg12  1  0.46  0.57  0.0  1.0
  Mg  Mg13  1  0.46  0.57  0.89  1.0
  Mg  Mg14  1  0.48  0.56  0.73  1.0
  Mg  Mg15  1  0.48  0.56  0.94  1.0
  Mg  Mg16  1  0.52  0.56  0.05  1.0
  Mg  Mg17  1  0.52  0.56  0.84  1.0
  Mg  Mg18  1  0.95  0.0  0.73  1.0
  Mg  Mg19  1  0.95  0.0  0.94  1.0
  Mg  Mg20  1  0.96  0.0  0.05  1.0
  Mg  Mg21  1  0.96  0.0  0.84  1.0
  Mg  Mg22  1  0.98  0.15  0.05  1.0
  Mg  Mg23  1  0.98  0.15  0.84  1.0

Ca Ca Ca Ca Ca Ca Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg