data_[Ca2Mg12Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.0679]
_cell_length_b [6.3930]
_cell_length_c [11.1341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaMg6Mo]
_chemical_formula_sum '[Ca2 Mg12 Mo2]'
_cell_volume [360.7307]
_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  2  0.0000  0.0000  0.8275  1
  Mg  Mg1  4  0.0000  0.2311  0.5857  1
  Mg  Mg2  4  0.5000  0.2415  0.4218  1
  Mg  Mg3  2  0.0000  0.0000  0.3315  1
  Mg  Mg4  2  0.5000  0.0000  0.1642  1
  Mo  Mo5  2  0.5000  0.0000  0.6618  1
]