data_CaMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   7.99
_cell_angle_alpha   102.33
_cell_angle_beta   102.33
_cell_angle_gamma   31.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2
_chemical_formula_sum   'Ca2 Mg4'
_cell_volume   175.27
_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  0.76  0.0  0.75  1.0
  Ca  Ca1  1  0.91  0.0  0.74  1.0
  Mg  Mg2  1  0.46  0.0  0.28  1.0
  Mg  Mg3  1  0.47  0.0  0.71  1.0
  Mg  Mg4  1  0.01  0.0  0.2  1.0
  Mg  Mg5  1  0.42  0.0  0.18  1.0

data_CaMg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   6.54
_cell_length_c   7.99
_cell_angle_alpha   102.33
_cell_angle_beta   90.0
_cell_angle_gamma   105.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2
_chemical_formula_sum   'Ca2 Mg4'
_cell_volume   175.27
_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  0.0  0.09  0.26  1.0
  Ca  Ca1  1  0.0  0.24  0.25  1.0
  Mg  Mg2  1  0.0  0.53  0.29  1.0
  Mg  Mg3  1  0.0  0.54  0.72  1.0
  Mg  Mg4  1  0.0  0.58  0.82  1.0
  Mg  Mg5  1  0.0  0.99  0.8  1.0

Ca Ca Mg Mg Mg Mg
Ca Ca Mg Mg Mg Mg 0 1 o o o 0 3 o o o 2 5 o o o 2 4 o o o 4 5 o o o 