data_[Li2Ca1Ru1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Ru  2.2000  1.3000  0.6610
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4207]
_cell_length_b [6.7024]
_cell_length_c [7.8616]
_cell_angle_alpha [70.3149]
_cell_angle_beta [87.2398]
_cell_angle_gamma [78.0228]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2CaRuCl8]
_chemical_formula_sum '[Li2 Ca1 Ru1 Cl8]'
_cell_volume [311.5214]
_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
[
  Li  Li0  2  0.4575  0.3421  0.6905  1
  Ca  Ca1  1  0.0000  0.0000  0.5000  1
  Ru  Ru2  1  0.0000  0.0000  0.0000  1
  Cl  Cl3  2  0.1115  0.2251  0.7183  1
  Cl  Cl4  2  0.1337  0.1980  0.1523  1
  Cl  Cl5  2  0.3257  0.7629  0.0361  1
  Cl  Cl6  2  0.3819  0.7253  0.5649  1
]