data_[Ca2B2P2Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  B  2.0400  0.8500  0.4100
  P  2.1900  1.0000  0.5500
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.0181]
_cell_length_b [4.0181]
_cell_length_c [9.8782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaBPRu2]
_chemical_formula_sum '[Ca2 B2 P2 Ru4]'
_cell_volume [159.4858]
_cell_formula_units_Z [2]
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
[
  Ca  Ca0  2  0.0000  0.0000  0.9987  1
  B  B1  2  0.0000  0.0000  0.6642  1
  P  P2  2  0.0000  0.0000  0.3551  1
  Ru  Ru3  4  0.0000  0.5000  0.2410  1
]