data_[Li10Ca2]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7301]
_cell_length_b [3.7113]
_cell_length_c [7.0486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0624]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li5Ca]
_chemical_formula_sum '[Li10 Ca2]'
_cell_volume [291.7339]
_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
[
  Li  Li0  4  0.1700  0.5000  0.3716  1.0
  Li  Li1  4  0.1870  0.5000  0.8133  1.0
  Li  Li2  2  0.0000  0.0000  0.5000  1.0
  Ca  Ca3  2  0.0000  0.0000  0.0000  1.0
]