data_[Li2Ca2Cu4]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.2752]
_cell_length_b [4.3459]
_cell_length_c [5.4860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiCaCu2]
_chemical_formula_sum '[Li2 Ca2 Cu4]'
_cell_volume [154.9181]
_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  2  0.4582  0.0000  0.3707  1.0
  Ca  Ca1  2  0.2584  0.0000  0.7802  1.0
  Cu  Cu2  2  0.0560  0.0000  0.1617  1.0
  Cu  Cu3  2  0.2274  0.5000  0.1874  1.0
]