data_[Ca1Re2Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Re  1.9000  1.3500  0.7125
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.7426]
_cell_length_b [4.7211]
_cell_length_c [5.1733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaRe2Ru]
_chemical_formula_sum '[Ca1 Re2 Ru1]'
_cell_volume [65.7530]
_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  0.0000  0.5000  0.5000  1
  Re  Re1  2  0.2684  0.0000  0.2480  1
  Ru  Ru2  1  0.5000  0.5000  0.0000  1
]