data_LiCa2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2V
_chemical_formula_sum   'Li1 Ca2 V1'
_cell_volume   101.64
_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  Li2  1  0.0  0.0  0.87  1.0
  Ca  Ca0  1  0.0  0.0  0.34  1.0
  Ca  Ca1  1  0.7  0.7  0.7  1.0
  V  V3  1  0.7  0.7  0.17  1.0

data_LiCa2V
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCa2V
_chemical_formula_sum   'Li2 Ca4 V2'
_cell_volume   203.27
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.87  1.0
  Ca  Ca1  2  0.0  0.0  0.34  1.0
  Ca  Ca2  2  0.2  0.5  0.7  1.0
  V  V3  2  0.2  0.5  0.17  1.0

Li Ca Ca V
Li Ca Ca V 0 2 - - o 1 3 - - o 