data_[Li2Ca6Cu2]
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 [P2_1/m]
_cell_length_a [8.8276]
_cell_length_b [4.1027]
_cell_length_c [9.2751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiCa3Cu]
_chemical_formula_sum '[Li2 Ca6 Cu2]'
_cell_volume [310.2832]
_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  0.2779  0.7500  0.3883  1
  Ca  Ca1  2  0.0423  0.7500  0.6857  1
  Ca  Ca2  2  0.2254  0.2500  0.0541  1
  Ca  Ca3  2  0.3985  0.2500  0.7033  1
  Cu  Cu4  2  0.4145  0.7500  0.9457  1
]