data_Ca6FeP5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   14.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca6FeP5
_chemical_formula_sum   'Ca12 Fe2 P10'
_cell_volume   638.7
_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  0.35  0.34  0.88  1.0
  Ca  Ca1  1  0.48  0.0  0.88  1.0
  Ca  Ca2  1  0.76  0.88  0.88  1.0
  Ca  Ca3  1  0.24  0.88  0.73  1.0
  Ca  Ca4  1  0.7  0.0  0.73  1.0
  Ca  Ca5  1  0.65  0.34  0.73  1.0
  Ca  Ca6  1  0.48  0.0  0.58  1.0
  Ca  Ca7  1  0.35  0.34  0.58  1.0
  Ca  Ca8  1  0.76  0.88  0.58  1.0
  Ca  Ca9  1  0.7  0.0  0.42  1.0
  Ca  Ca10  1  0.24  0.88  0.42  1.0
  Ca  Ca11  1  0.65  0.34  0.42  1.0
  Fe  Fe12  1  0.0  0.0  0.73  1.0
  Fe  Fe13  1  0.0  0.0  0.58  1.0
  P  P14  1  0.59  0.07  0.15  1.0
  P  P15  1  0.0  0.14  0.0  1.0
  P  P16  1  0.0  0.14  0.15  1.0
  P  P17  1  0.59  0.07  0.0  1.0
  P  P18  1  0.5  0.34  0.73  1.0
  P  P19  1  0.17  0.0  0.73  1.0
  P  P20  1  0.91  0.88  0.73  1.0
  P  P21  1  0.09  0.88  0.58  1.0
  P  P22  1  0.01  0.0  0.58  1.0
  P  P23  1  0.5  0.34  0.58  1.0

data_Ca6FeP5
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   14.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca6FeP5
_chemical_formula_sum   'Ca12 Fe2 P10'
_cell_volume   638.7
_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  0.24  0.88  0.42  1.0
  Ca  Ca1  1  0.24  0.88  0.73  1.0
  Ca  Ca2  1  0.35  0.34  0.58  1.0
  Ca  Ca3  1  0.35  0.34  0.88  1.0
  Ca  Ca4  1  0.48  0.0  0.58  1.0
  Ca  Ca5  1  0.48  0.0  0.88  1.0
  Ca  Ca6  1  0.65  0.34  0.42  1.0
  Ca  Ca7  1  0.65  0.34  0.73  1.0
  Ca  Ca8  1  0.7  0.0  0.42  1.0
  Ca  Ca9  1  0.7  0.0  0.73  1.0
  Ca  Ca10  1  0.76  0.88  0.58  1.0
  Ca  Ca11  1  0.76  0.88  0.88  1.0
  Fe  Fe12  1  0.0  0.0  0.58  1.0
  Fe  Fe13  1  0.0  0.0  0.73  1.0
  P  P14  1  0.0  0.14  0.0  1.0
  P  P15  1  0.0  0.14  0.15  1.0
  P  P16  1  0.01  0.0  0.58  1.0
  P  P17  1  0.09  0.88  0.58  1.0
  P  P18  1  0.17  0.0  0.73  1.0
  P  P19  1  0.5  0.34  0.58  1.0
  P  P20  1  0.5  0.34  0.73  1.0
  P  P21  1  0.59  0.07  0.0  1.0
  P  P22  1  0.59  0.07  0.15  1.0
  P  P23  1  0.91  0.88  0.73  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Fe Fe P P P P P P P P P P