data_CaTe2P5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.4
_cell_length_b   5.86
_cell_length_c   12.18
_cell_angle_alpha   90.0
_cell_angle_beta   112.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTe2P5
_chemical_formula_sum   'Ca4 Te8 P20'
_cell_volume   886.64
_cell_formula_units_Z   4
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  0.75  0.36  0.62  1.0
  Ca  Ca1  1  0.77  0.43  0.3  1.0
  Ca  Ca2  1  0.06  0.5  0.66  1.0
  Ca  Ca3  1  0.05  0.44  0.98  1.0
  Te  Te24  1  0.23  0.11  0.83  1.0
  Te  Te25  1  0.29  0.18  0.1  1.0
  Te  Te26  1  0.59  0.76  0.46  1.0
  Te  Te27  1  0.52  0.69  0.19  1.0
  Te  Te28  1  0.48  0.36  0.4  1.0
  Te  Te29  1  0.63  0.29  0.24  1.0
  Te  Te30  1  0.34  0.5  0.88  1.0
  Te  Te31  1  0.18  0.57  0.04  1.0
  P  P4  1  0.65  0.0  0.22  1.0
  P  P5  1  0.46  0.07  0.42  1.0
  P  P6  1  0.17  0.86  0.06  1.0
  P  P7  1  0.35  0.79  0.86  1.0
  P  P8  1  0.24  0.48  0.58  1.0
  P  P9  1  0.28  0.54  0.34  1.0
  P  P10  1  0.58  0.39  0.7  1.0
  P  P11  1  0.53  0.32  0.94  1.0
  P  P12  1  0.18  0.3  0.61  1.0
  P  P13  1  0.34  0.36  0.31  1.0
  P  P14  1  0.64  0.57  0.67  1.0
  P  P15  1  0.47  0.5  0.97  1.0
  P  P16  1  0.67  0.41  0.99  1.0
  P  P17  1  0.85  0.47  0.93  1.0
  P  P18  1  0.14  0.46  0.29  1.0
  P  P19  1  0.97  0.39  0.35  1.0
  P  P20  1  0.82  0.3  0.99  1.0
  P  P21  1  0.7  0.23  0.93  1.0
  P  P22  1  0.99  0.56  0.29  1.0
  P  P23  1  0.11  0.63  0.35  1.0

data_CaTe2P5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.86
_cell_length_b   12.18
_cell_length_c   13.4
_cell_angle_alpha   112.13
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaTe2P5
_chemical_formula_sum   'Ca4 Te8 P20'
_cell_volume   886.64
_cell_formula_units_Z   4
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  0.0  0.84  0.64  1.0
  Ca  Ca1  2  0.07  0.52  0.65  1.0
  Te  Te2  2  0.07  0.74  0.93  1.0
  Te  Te3  2  0.14  0.9  0.78  1.0
  Te  Te4  2  0.26  0.04  0.12  1.0
  Te  Te5  2  0.32  0.31  0.18  1.0
  P  P6  2  0.03  0.15  0.73  1.0
  P  P7  2  0.04  0.79  0.44  1.0
  P  P8  2  0.04  0.44  0.83  1.0
  P  P9  2  0.07  0.83  0.06  1.0
  P  P10  2  0.11  0.2  0.88  1.0
  P  P11  2  0.13  0.15  0.59  1.0
  P  P12  2  0.14  0.53  0.23  1.0
  P  P13  2  0.2  0.21  0.71  1.0
  P  P14  2  0.36  0.72  0.94  1.0
  P  P15  2  0.43  0.92  0.76  1.0

Ca Ca Ca Ca Te Te Te Te Te Te Te Te P P P P P P P P P P P P P P P P P P P P
Ca Ca Ca Ca Te Te Te Te Te Te Te Te P P P P P P P P P P P P P P P P P P P P 0 22 o o o 1 9 o o o 2 20 o o o 3 11 o o + 4 20 o o o 4 15 o - o 4 10 o o o 5 14 o - o 5 11 o o o 5 21 o o o 6 8 o o o 6 13 o + o 6 22 o o o 7 23 o o - 7 9 o o o 7 12 o + o 8 13 o o o 8 21 o o o 9 12 o o o 10 23 o o o 10 15 o o o 11 14 o o o 16 20 o o o 17 21 o o o 18 22 o o o 19 23 o o o 24 29 o o o 25 28 o o o 26 31 o o o 27 30 o o o 28 29 o o o 30 31 + o o 