data_[Be1P2Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  P  2.1900  1.0000  0.5500
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.8553]
_cell_length_b [3.5905]
_cell_length_c [5.0361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [BeP2Ru]
_chemical_formula_sum '[Be1 P2 Ru1]'
_cell_volume [51.6302]
_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  0.8006  1
  P  P1  1  0.0000  0.0000  0.9332  1
  P  P2  1  0.5000  0.5000  0.3117  1
  Ru  Ru3  1  0.0000  0.0000  0.4545  1
]