data_Ca2V3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   10.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2V3O8
_chemical_formula_sum   'Ca4 V6 O16'
_cell_volume   336.7
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.02  0.75  0.27  1.0
  Ca  Ca1  1  0.0  0.49  0.59  1.0
  Ca  Ca2  1  0.02  0.75  0.57  1.0
  Ca  Ca3  1  0.0  0.49  0.89  1.0
  V  V4  1  0.54  0.38  0.61  1.0
  V  V5  1  0.56  0.86  0.93  1.0
  V  V6  1  0.0  0.71  0.61  1.0
  V  V7  1  0.02  0.52  0.93  1.0
  V  V8  1  0.48  0.86  0.93  1.0
  V  V9  1  0.46  0.38  0.61  1.0
  O  O10  1  0.65  0.81  0.65  1.0
  O  O11  1  0.62  0.43  0.96  1.0
  O  O12  1  0.0  0.62  0.96  1.0
  O  O13  1  0.02  0.62  0.65  1.0
  O  O14  1  0.4  0.81  0.65  1.0
  O  O15  1  0.38  0.43  0.96  1.0
  O  O16  1  0.73  0.49  0.04  1.0
  O  O17  1  0.71  0.74  0.72  1.0
  O  O18  1  0.0  0.98  0.72  1.0
  O  O19  1  0.02  0.25  0.04  1.0
  O  O20  1  0.0  0.0  0.66  1.0
  O  O21  1  0.0  0.0  0.97  1.0
  O  O22  1  0.0  0.49  0.53  1.0
  O  O23  1  0.32  0.49  0.04  1.0
  O  O24  1  0.29  0.74  0.72  1.0
  O  O25  1  0.02  0.75  0.85  1.0

data_Ca2V3O8
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   10.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2V3O8
_chemical_formula_sum   'Ca4 V6 O16'
_cell_volume   336.7
_cell_formula_units_Z   2
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
  Ca  Ca0  1  -0.0  0.49  0.59  1.0
  Ca  Ca1  1  -0.0  0.49  0.89  1.0
  Ca  Ca2  1  0.02  0.75  0.27  1.0
  Ca  Ca3  1  0.02  0.75  0.57  1.0
  V  V4  1  -0.0  0.71  0.61  1.0
  V  V5  1  0.02  0.52  0.93  1.0
  V  V6  1  0.46  0.38  0.61  1.0
  V  V7  1  0.48  0.86  0.93  1.0
  V  V8  1  0.54  0.38  0.61  1.0
  V  V9  1  0.56  0.86  0.93  1.0
  O  O10  1  -0.0  0.49  0.53  1.0
  O  O11  1  -0.0  0.98  0.72  1.0
  O  O12  1  -0.0  0.62  0.96  1.0
  O  O13  1  0.0  0.0  0.66  1.0
  O  O14  1  0.0  0.0  0.97  1.0
  O  O15  1  0.02  0.25  0.04  1.0
  O  O16  1  0.02  0.75  0.85  1.0
  O  O17  1  0.02  0.62  0.65  1.0
  O  O18  1  0.29  0.74  0.72  1.0
  O  O19  1  0.32  0.49  0.04  1.0
  O  O20  1  0.38  0.43  0.96  1.0
  O  O21  1  0.4  0.81  0.65  1.0
  O  O22  1  0.62  0.43  0.96  1.0
  O  O23  1  0.65  0.81  0.65  1.0
  O  O24  1  0.71  0.74  0.72  1.0
  O  O25  1  0.73  0.49  0.04  1.0

Ca Ca Ca Ca V V V V V V O O O O O O O O O O O O O O O O
Ca Ca Ca Ca V V V V V V O O O O O O O O O O O O O O O O 0 16 - o o 0 11 - o - 0 6 o o o 0 19 o + o 0 19 o o o 0 21 o + - 0 23 o o o 0 12 o o - 0 7 o o - 0 22 o o o 0 1 o o o 0 2 o o o 1 22 o o o 2 6 o o o 3 7 o o o 3 25 o o o 4 9 o o o 5 8 o o o 6 13 o o o 7 12 o o o 7 25 o o o 10 17 o o o 11 16 o o + 12 25 o o o 14 24 o o o 15 23 o o + 18 20 o + o 19 21 o o - 19 23 o o o 