data_[Mg1Cd2Mo1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cd  1.6900  1.5500  1.0900
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.8957]
_cell_length_b [4.5600]
_cell_length_c [5.8845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [MgCd2Mo]
_chemical_formula_sum '[Mg1 Cd2 Mo1]'
_cell_volume [76.2175]
_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
[
  Mg  Mg0  1  0.5000  0.5000  0.0000  1
  Cd  Cd1  2  0.0328  0.0000  0.7400  1
  Mo  Mo2  1  0.5000  0.5000  0.5000  1
]