data_[Ca1Ag2Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.8229]
_cell_length_b [4.7492]
_cell_length_c [5.7184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaAg2Ru]
_chemical_formula_sum '[Ca1 Ag2 Ru1]'
_cell_volume [75.2446]
_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
[
  Ca  Ca0  1  0.5020  0.0000  0.5009  1
  Ag  Ag1  1  0.8603  0.5000  0.2381  1
  Ag  Ag2  1  0.9268  0.0000  0.9884  1
  Ru  Ru3  1  0.2109  0.5000  0.7727  1
]