data_[Be2Ir1W1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Ir  2.2000  1.3500  0.7650
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.7991]
_cell_length_b [2.7991]
_cell_length_c [6.0169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Be2IrW]
_chemical_formula_sum '[Be2 Ir1 W1]'
_cell_volume [47.1414]
_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  0.0000  0.0000  0.0445  1
  Be  Be1  1  0.5000  0.5000  0.2330  1
  Ir  Ir2  1  0.0000  0.0000  0.4556  1
  W  W3  1  0.5000  0.5000  0.7669  1
]