data_Ca2Nb2MoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.08
_cell_length_b   10.08
_cell_length_c   5.61
_cell_angle_alpha   92.27
_cell_angle_beta   92.27
_cell_angle_gamma   36.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Nb2MoO8
_chemical_formula_sum   'Ca4 Nb4 Mo2 O16'
_cell_volume   339.96
_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  0.42  0.14  0.26  1.0
  Ca  Ca1  1  0.38  0.14  0.15  1.0
  Ca  Ca2  1  0.49  0.86  0.34  1.0
  Ca  Ca3  1  0.54  0.86  0.46  1.0
  Nb  Nb4  1  0.56  0.75  0.27  1.0
  Nb  Nb5  1  0.24  0.75  0.14  1.0
  Nb  Nb6  1  0.35  0.25  0.33  1.0
  Nb  Nb7  1  0.68  0.25  0.47  1.0
  Mo  Mo8  1  0.4  0.85  0.2  1.0
  Mo  Mo9  1  0.52  0.15  0.4  1.0
  O  O10  1  0.86  0.64  0.53  1.0
  O  O11  1  0.17  0.64  0.27  1.0
  O  O12  1  0.05  0.36  0.07  1.0
  O  O13  1  0.75  0.36  0.33  1.0
  O  O14  1  0.52  0.15  0.33  1.0
  O  O15  1  0.28  0.15  0.07  1.0
  O  O16  1  0.4  0.85  0.27  1.0
  O  O17  1  0.63  0.85  0.53  1.0
  O  O18  1  0.31  0.38  0.76  1.0
  O  O19  1  0.72  0.38  0.04  1.0
  O  O20  1  0.08  0.95  0.92  1.0
  O  O21  1  0.95  0.95  0.88  1.0
  O  O22  1  0.84  0.05  0.68  1.0
  O  O23  1  0.96  0.05  0.72  1.0
  O  O24  1  0.19  0.62  0.56  1.0
  O  O25  1  0.6  0.62  0.85  1.0

data_Ca2Nb2MoO8
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.61
_cell_length_b   6.34
_cell_length_c   10.08
_cell_angle_alpha   108.32
_cell_angle_beta   92.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2Nb2MoO8
_chemical_formula_sum   'Ca4 Nb4 Mo2 O16'
_cell_volume   339.96
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.34  0.14  0.56  1.0
  Ca  Ca1  2  0.46  0.14  0.6  1.0
  Nb  Nb2  2  0.33  0.75  0.03  1.0
  Nb  Nb3  2  0.47  0.75  0.35  1.0
  Mo  Mo4  2  0.4  0.85  0.29  1.0
  O  O5  2  0.04  0.62  0.27  1.0
  O  O6  2  0.08  0.95  0.95  1.0
  O  O7  2  0.12  0.95  0.07  1.0
  O  O8  2  0.24  0.38  0.15  1.0
  O  O9  2  0.27  0.15  0.48  1.0
  O  O10  2  0.27  0.36  0.45  1.0
  O  O11  2  0.47  0.85  0.29  1.0
  O  O12  2  0.47  0.64  0.85  1.0

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