data_Li2ZrCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   133.93
_cell_angle_beta   133.93
_cell_angle_gamma   67.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrCuO4
_chemical_formula_sum   'Li2 Zr1 Cu1 O4'
_cell_volume   80.58
_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  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.0  0.12  0.25  1.0
  Zr  Zr2  1  0.12  0.0  0.25  1.0
  Cu  Cu3  1  0.0  0.0  0.5  1.0
  O  O4  1  0.12  0.0  0.39  1.0
  O  O5  1  0.0  0.0  0.78  1.0
  O  O6  1  0.12  0.0  0.12  1.0
  O  O7  1  0.0  0.0  0.22  1.0

data_Li2ZrCuO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   5.41
_cell_angle_alpha   113.04
_cell_angle_beta   113.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrCuO4
_chemical_formula_sum   'Li2 Zr1 Cu1 O4'
_cell_volume   80.58
_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  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.14  0.25  0.14  1.0
  Zr  Zr2  1  0.25  0.14  0.14  1.0
  Cu  Cu3  1  0.5  0.5  0.5  1.0
  O  O4  1  0.12  0.0  0.0  1.0
  O  O5  1  0.22  0.22  0.22  1.0
  O  O6  1  0.39  0.27  0.27  1.0
  O  O7  1  0.78  0.78  0.78  1.0

Li Li Zr Cu O O O O
Li Li Zr Cu O O O O 0 6 o o o 0 5 o o - 1 7 o o o 2 7 o o o 2 4 o o o 3 4 o o o 4 7 o o o 5 6 o o + 