data_Ca(FeP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   139.7
_cell_angle_beta   139.7
_cell_angle_gamma   58.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(FeP)2
_chemical_formula_sum   'Ca1 Fe2 P2'
_cell_volume   70.37
_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  0.0  1.0
  Fe  Fe1  1  0.0  0.91  0.42  1.0
  Fe  Fe2  1  0.91  0.0  0.42  1.0
  P  P3  1  0.0  0.0  0.51  1.0
  P  P4  1  0.0  0.0  0.16  1.0

data_Ca(FeP)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   119.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca(FeP)2
_chemical_formula_sum   'Ca2 Fe4 P4'
_cell_volume   140.74
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  1.0
  Fe  Fe1  4  0.45  0.55  0.49  1.0
  P  P2  2  0.0  0.0  0.49  1.0
  P  P3  2  0.0  0.0  0.84  1.0

Ca Fe Fe P P