data_LiZrTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.73
_cell_angle_alpha   94.83
_cell_angle_beta   94.83
_cell_angle_gamma   31.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrTa2
_chemical_formula_sum   'Li1 Zr1 Ta2'
_cell_volume   76.52
_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  0.08  0.0  0.31  1.0
  Zr  Zr3  1  0.59  0.0  0.87  1.0
  Ta  Ta1  1  0.01  0.0  0.1  1.0
  Ta  Ta2  1  0.15  0.0  0.29  1.0

data_LiZrTa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   5.05
_cell_length_c   5.73
_cell_angle_alpha   94.83
_cell_angle_beta   90.0
_cell_angle_gamma   105.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrTa2
_chemical_formula_sum   'Li1 Zr1 Ta2'
_cell_volume   76.52
_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  0.92  0.69  1.0
  Zr  Zr1  1  0.0  0.41  0.13  1.0
  Ta  Ta2  1  0.0  0.85  0.71  1.0
  Ta  Ta3  1  0.0  0.99  0.9  1.0

Li Zr Ta Ta