data_Ca2PRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2PRh3
_chemical_formula_sum   'Ca2 P1 Rh3'
_cell_volume   121.67
_cell_formula_units_Z   1
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  0.62  0.51  0.0  1.0
  Ca  Ca1  1  0.0  0.03  0.0  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Rh  Rh3  1  0.62  0.0  0.56  1.0
  Rh  Rh4  1  0.69  0.27  0.56  1.0
  Rh  Rh5  1  0.31  0.27  0.56  1.0

data_Ca2PRh3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.11
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2PRh3
_chemical_formula_sum   'Ca2 P1 Rh3'
_cell_volume   121.67
_cell_formula_units_Z   1
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  0.03  1.0
  Ca  Ca1  1  0.0  0.62  0.51  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Rh  Rh3  1  0.56  0.31  0.27  1.0
  Rh  Rh4  1  0.56  0.62  0.0  1.0
  Rh  Rh5  1  0.56  0.69  0.27  1.0

Ca Ca P Rh Rh Rh
Ca Ca P Rh Rh Rh 0 5 o o - 0 4 o o - 0 2 + + o 0 1 + + o 1 2 o o o 3 4 o o o 4 5 o o o 