data_Ca(TaP3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.0
_cell_length_b   7.96
_cell_length_c   6.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(TaP3)2
_chemical_formula_sum   'Ca4 Ta8 P24'
_cell_volume   708.64
_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  0.38  0.97  0.93  1.0
  Ca  Ca1  1  0.12  0.99  0.51  1.0
  Ca  Ca2  1  0.62  0.99  0.92  1.0
  Ca  Ca3  1  0.88  0.97  0.35  1.0
  Ta  Ta28  1  0.41  0.69  0.5  1.0
  Ta  Ta29  1  0.08  0.27  0.93  1.0
  Ta  Ta30  1  0.58  0.71  0.35  1.0
  Ta  Ta31  1  0.92  0.24  0.92  1.0
  Ta  Ta32  1  0.58  0.27  0.35  1.0
  Ta  Ta33  1  0.92  0.69  0.92  1.0
  Ta  Ta34  1  0.41  0.24  0.5  1.0
  Ta  Ta35  1  0.08  0.71  0.93  1.0
  P  P4  1  0.64  0.08  0.52  1.0
  P  P5  1  0.86  0.88  0.94  1.0
  P  P6  1  0.36  0.1  0.34  1.0
  P  P7  1  0.13  0.86  0.91  1.0
  P  P8  1  0.36  0.88  0.34  1.0
  P  P9  1  0.13  0.08  0.91  1.0
  P  P10  1  0.64  0.86  0.52  1.0
  P  P11  1  0.86  0.1  0.94  1.0
  P  P12  1  0.9  0.04  0.48  1.0
  P  P13  1  0.6  0.92  0.91  1.0
  P  P14  1  0.1  0.06  0.37  1.0
  P  P15  1  0.4  0.9  0.94  1.0
  P  P16  1  0.1  0.92  0.37  1.0
  P  P17  1  0.4  0.04  0.94  1.0
  P  P18  1  0.9  0.9  0.48  1.0
  P  P19  1  0.6  0.06  0.91  1.0
  P  P20  1  0.29  0.97  0.11  1.0
  P  P21  1  0.2  0.99  0.68  1.0
  P  P22  1  0.7  0.99  0.74  1.0
  P  P23  1  0.79  0.97  0.17  1.0
  P  P24  1  0.06  0.99  0.57  1.0
  P  P25  1  0.44  0.97  0.99  1.0
  P  P26  1  0.94  0.97  0.29  1.0
  P  P27  1  0.56  0.99  0.86  1.0

data_Ca(TaP3)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.85
_cell_length_b   7.96
_cell_length_c   13.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca(TaP3)2
_chemical_formula_sum   'Ca4 Ta8 P24'
_cell_volume   708.64
_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  0.01  0.99  0.38  1.0
  Ca  Ca1  2  0.42  0.99  0.88  1.0
  Ta  Ta2  2  0.0  0.29  0.08  1.0
  Ta  Ta3  2  0.0  0.73  0.08  1.0
  Ta  Ta4  2  0.42  0.29  0.58  1.0
  Ta  Ta5  2  0.42  0.73  0.58  1.0
  P  P6  2  0.02  0.06  0.4  1.0
  P  P7  2  0.02  0.92  0.4  1.0
  P  P8  2  0.02  0.12  0.86  1.0
  P  P9  2  0.02  0.9  0.86  1.0
  P  P10  2  0.07  0.99  0.44  1.0
  P  P11  2  0.18  0.99  0.29  1.0
  P  P12  2  0.24  0.99  0.8  1.0
  P  P13  2  0.36  0.99  0.94  1.0
  P  P14  2  0.41  0.12  0.36  1.0
  P  P15  2  0.41  0.9  0.36  1.0
  P  P16  2  0.44  0.94  0.1  1.0
  P  P17  2  0.44  0.08  0.1  1.0

Ca Ca Ca Ca Ta Ta Ta Ta Ta Ta Ta Ta P P P P P P P P P P P P P P P P P P P P P P P P