data_Ca3TeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.87
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   124.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3TeO6
_chemical_formula_sum   'Ca6 Te2 O12'
_cell_volume   268.61
_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  0.12  0.31  0.05  1.0
  Ca  Ca1  1  0.12  0.25  0.14  1.0
  Ca  Ca2  1  0.91  0.56  0.08  1.0
  Ca  Ca3  1  0.92  0.62  0.99  1.0
  Ca  Ca4  1  0.0  0.0  0.0  1.0
  Ca  Ca5  1  0.2  0.93  0.06  1.0
  Te  Te6  1  0.02  0.0  0.06  1.0
  Te  Te7  1  0.81  0.93  0.0  1.0
  O  O8  1  0.05  0.26  0.48  1.0
  O  O9  1  0.78  0.33  0.58  1.0
  O  O10  1  0.98  0.61  0.65  1.0
  O  O11  1  0.25  0.54  0.54  1.0
  O  O12  1  0.61  0.82  0.47  1.0
  O  O13  1  0.63  0.88  0.72  1.0
  O  O14  1  0.43  0.05  0.66  1.0
  O  O15  1  0.4  0.99  0.4  1.0
  O  O16  1  0.18  0.27  0.83  1.0
  O  O17  1  0.66  0.33  0.24  1.0
  O  O18  1  0.86  0.6  0.3  1.0
  O  O19  1  0.38  0.54  0.89  1.0

data_Ca3TeO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.63
_cell_length_b   5.87
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3TeO6
_chemical_formula_sum   'Ca6 Te2 O12'
_cell_volume   268.61
_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  0.0  0.0  1.0
  Ca  Ca1  1  0.07  0.69  0.95  1.0
  Ca  Ca2  1  0.14  0.07  0.94  1.0
  Ca  Ca3  1  0.83  0.44  0.92  1.0
  Ca  Ca4  1  0.93  0.38  0.01  1.0
  Ca  Ca5  1  0.97  0.75  0.86  1.0
  Te  Te6  1  0.81  0.07  0.0  1.0
  Te  Te7  1  0.95  0.0  0.94  1.0
  O  O8  1  0.0  0.01  0.6  1.0
  O  O9  1  0.14  0.18  0.53  1.0
  O  O10  1  0.2  0.67  0.42  1.0
  O  O11  1  0.33  0.39  0.35  1.0
  O  O12  1  0.35  0.73  0.17  1.0
  O  O13  1  0.42  0.67  0.76  1.0
  O  O14  1  0.49  0.46  0.11  1.0
  O  O15  1  0.55  0.4  0.7  1.0
  O  O16  1  0.57  0.74  0.52  1.0
  O  O17  1  0.71  0.46  0.46  1.0
  O  O18  1  0.77  0.95  0.34  1.0
  O  O19  1  0.91  0.12  0.28  1.0

Ca Ca Ca Ca Ca Ca Te Te O O O O O O O O O O O O