data_CaNb2Ga2(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   7.56
_cell_angle_alpha   125.02
_cell_angle_beta   125.02
_cell_angle_gamma   70.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Ga2(CuO4)3
_chemical_formula_sum   'Ca1 Nb2 Ga2 Cu3 O12'
_cell_volume   217.39
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.01  0.11  0.69  1.0
  Nb  Nb2  1  0.01  0.89  0.69  1.0
  Ga  Ga3  1  0.67  0.89  0.0  1.0
  Ga  Ga4  1  0.67  0.11  0.0  1.0
  Cu  Cu5  1  0.34  0.0  0.0  1.0
  Cu  Cu6  1  0.68  0.0  0.69  1.0
  Cu  Cu7  1  0.34  0.0  0.69  1.0
  O  O8  1  0.23  0.0  0.67  1.0
  O  O9  1  0.13  0.0  0.71  1.0
  O  O10  1  0.31  0.0  0.57  1.0
  O  O11  1  0.04  0.0  0.81  1.0
  O  O12  1  0.43  0.48  0.95  1.0
  O  O13  1  0.93  0.52  0.43  1.0
  O  O14  1  0.43  0.52  0.95  1.0
  O  O15  1  0.93  0.48  0.43  1.0
  O  O16  1  0.73  0.32  0.73  1.0
  O  O17  1  0.63  0.68  0.64  1.0
  O  O18  1  0.63  0.32  0.64  1.0
  O  O19  1  0.73  0.68  0.73  1.0

data_CaNb2Ga2(CuO4)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   6.58
_cell_angle_alpha   109.33
_cell_angle_beta   109.6
_cell_angle_gamma   109.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Ga2(CuO4)3
_chemical_formula_sum   'Ca1 Nb2 Ga2 Cu3 O12'
_cell_volume   217.39
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.32  0.89  0.31  1.0
  Nb  Nb2  1  0.32  0.11  0.31  1.0
  Ga  Ga3  1  0.67  0.11  0.0  1.0
  Ga  Ga4  1  0.67  0.89  0.0  1.0
  Cu  Cu5  1  0.34  0.0  0.0  1.0
  Cu  Cu6  1  0.65  0.0  0.31  1.0
  Cu  Cu7  1  0.99  0.0  0.31  1.0
  O  O8  1  0.24  0.0  0.19  1.0
  O  O9  1  0.42  0.0  0.29  1.0
  O  O10  1  0.48  0.52  0.05  1.0
  O  O11  1  0.48  0.48  0.05  1.0
  O  O12  1  0.5  0.48  0.57  1.0
  O  O13  1  0.5  0.52  0.57  1.0
  O  O14  1  0.56  0.0  0.33  1.0
  O  O15  1  0.75  0.0  0.43  1.0
  O  O16  1  0.98  0.32  0.36  1.0
  O  O17  1  0.98  0.68  0.36  1.0
  O  O18  1  1.0  0.32  0.27  1.0
  O  O19  1  1.0  0.68  0.27  1.0

Ca Nb Nb Ga Ga Cu Cu Cu O O O O O O O O O O O O