data_LiCaNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   149.46
_cell_angle_beta   136.91
_cell_angle_gamma   53.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaNb2
_chemical_formula_sum   'Li1 Ca1 Nb2'
_cell_volume   80.24
_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  0.0  0.0  0.49  1.0
  Nb  Nb2  1  0.62  0.0  0.56  1.0
  Nb  Nb3  1  0.0  0.26  0.93  1.0

data_LiCaNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.52
_cell_length_c   6.15
_cell_angle_alpha   111.55
_cell_angle_beta   105.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaNb2
_chemical_formula_sum   'Li1 Ca1 Nb2'
_cell_volume   80.24
_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  0.0  0.49  0.49  1.0
  Nb  Nb2  1  0.0  0.56  0.94  1.0
  Nb  Nb3  1  0.74  0.67  0.67  1.0

Li Ca Nb Nb