data_[Y1Be1Br2]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.7758]
_cell_length_b [4.4010]
_cell_length_c [5.5285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [YBeBr2]
_chemical_formula_sum '[Y1 Be1 Br2]'
_cell_volume [91.8709]
_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  0.0000  1
  Be  Be1  1  0.0000  0.5000  0.5000  1
  Br  Br2  1  0.0000  0.0000  0.0000  1
  Br  Br3  1  0.5000  0.0000  0.5000  1
]