data_[Y1Be2Mo1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Be  1.5700  1.0500  0.5900
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.8491]
_cell_length_b [2.8491]
_cell_length_c [7.3695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [YBe2Mo]
_chemical_formula_sum '[Y1 Be2 Mo1]'
_cell_volume [59.8209]
_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
[
  Y  Y0  1  0.5000  0.5000  0.7783  1
  Be  Be1  1  0.0000  0.0000  0.0755  1
  Be  Be2  1  0.5000  0.5000  0.2122  1
  Mo  Mo3  1  0.0000  0.0000  0.4340  1
]