data_[Be1Ru1Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.0784]
_cell_length_b [18.6036]
_cell_length_c [6.4125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [BeRuSe3]
_chemical_formula_sum '[Be1 Ru1 Se3]'
_cell_volume [367.2382]
_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  0.5000  0.9666  1
  Ru  Ru1  1  0.0000  0.5000  0.5385  1
  Se  Se2  2  0.0000  0.4031  0.7827  1
  Se  Se3  1  0.5000  0.5000  0.2428  1
]