data_[Mg3Mo1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.8162]
_cell_length_b [4.8131]
_cell_length_c [5.6541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Mg3Mo]
_chemical_formula_sum '[Mg3 Mo1]'
_cell_volume [75.6041]
_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  2  0.2637  0.5000  0.7687  1
  Mg  Mg1  1  0.5000  0.0000  0.5000  1
  Mo  Mo2  1  0.0000  0.0000  0.0000  1
]