data_LiCaZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   5.92
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   94.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaZr2
_chemical_formula_sum   'Li1 Ca1 Zr2'
_cell_volume   99.62
_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  Li1  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.38  0.0  0.65  1.0
  Zr  Zr2  1  0.39  0.96  0.02  1.0
  Zr  Zr3  1  0.38  0.96  0.27  1.0

data_LiCaZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.31
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaZr2
_chemical_formula_sum   'Li1 Ca1 Zr2'
_cell_volume   99.62
_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
  Ca  Ca1  1  0.62  0.35  0.0  1.0
  Zr  Zr2  1  0.61  0.98  0.04  1.0
  Zr  Zr3  1  0.62  0.73  0.04  1.0

Li Ca Zr Zr