data_Ca(TaP3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.64
_cell_length_b   9.64
_cell_length_c   9.64
_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   894.51
_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  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.82  0.82  1.0
  Ca  Ca2  1  0.82  0.0  0.82  1.0
  Ca  Ca3  1  0.82  0.82  0.0  1.0
  Ta  Ta28  1  0.23  0.23  0.23  1.0
  Ta  Ta29  1  0.41  0.41  0.23  1.0
  Ta  Ta30  1  0.41  0.23  0.41  1.0
  Ta  Ta31  1  0.23  0.41  0.41  1.0
  Ta  Ta32  1  0.41  0.41  0.41  1.0
  Ta  Ta33  1  0.23  0.23  0.41  1.0
  Ta  Ta34  1  0.23  0.41  0.23  1.0
  Ta  Ta35  1  0.41  0.23  0.23  1.0
  P  P4  1  0.0  0.15  0.31  1.0
  P  P5  1  0.0  0.48  0.31  1.0
  P  P6  1  0.0  0.15  0.32  1.0
  P  P7  1  0.0  0.48  0.32  1.0
  P  P8  1  0.31  0.0  0.15  1.0
  P  P9  1  0.31  0.0  0.48  1.0
  P  P10  1  0.32  0.0  0.15  1.0
  P  P11  1  0.32  0.0  0.48  1.0
  P  P12  1  0.15  0.31  0.0  1.0
  P  P13  1  0.48  0.31  0.0  1.0
  P  P14  1  0.15  0.32  0.0  1.0
  P  P15  1  0.48  0.32  0.0  1.0
  P  P16  1  0.82  0.43  0.99  1.0
  P  P17  1  0.82  0.21  0.99  1.0
  P  P18  1  0.82  0.43  0.65  1.0
  P  P19  1  0.82  0.21  0.65  1.0
  P  P20  1  0.99  0.82  0.43  1.0
  P  P21  1  0.99  0.82  0.21  1.0
  P  P22  1  0.65  0.82  0.43  1.0
  P  P23  1  0.65  0.82  0.21  1.0
  P  P24  1  0.43  0.99  0.82  1.0
  P  P25  1  0.21  0.99  0.82  1.0
  P  P26  1  0.43  0.65  0.82  1.0
  P  P27  1  0.21  0.65  0.82  1.0

data_Ca(TaP3)2
_symmetry_space_group_name_H-M   R3
_cell_length_a   13.63
_cell_length_b   13.63
_cell_length_c   16.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ca(TaP3)2
_chemical_formula_sum   'Ca12 Ta24 P72'
_cell_volume   2683.52
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.12  0.06  0.88  1.0
  Ca  Ca1  3  0.0  0.0  0.0  1.0
  Ta  Ta2  9  0.06  0.12  0.35  1.0
  Ta  Ta3  9  0.12  0.06  0.29  1.0
  Ta  Ta4  3  0.0  0.0  0.23  1.0
  Ta  Ta5  3  0.0  0.0  0.41  1.0
  P  P6  9  0.01  0.2  0.63  1.0
  P  P7  9  0.02  0.59  0.41  1.0
  P  P8  9  0.05  0.78  0.27  1.0
  P  P9  9  0.05  0.78  0.27  1.0
  P  P10  9  0.09  0.35  0.56  1.0
  P  P11  9  0.15  0.68  0.67  1.0
  P  P12  9  0.16  0.0  0.15  1.0
  P  P13  9  0.17  0.01  0.16  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