data_[Be1Si1Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Si  1.9000  1.1000  0.5400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1546]
_cell_length_b [3.1546]
_cell_length_c [5.4318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [BeSiMo2]
_chemical_formula_sum '[Be1 Si1 Mo2]'
_cell_volume [54.0553]
_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
[
  Be  Be0  1  0.5000  0.5000  0.7448  1
  Si  Si1  1  0.0000  0.0000  0.5194  1
  Mo  Mo2  1  0.0000  0.0000  0.9867  1
  Mo  Mo3  1  0.5000  0.5000  0.2491  1
]