data_CaSiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   5.11
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiP2
_chemical_formula_sum   'Ca1 Si1 P2'
_cell_volume   73.12
_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  0.36  0.55  0.72  1.0
  Si  Si3  1  0.0  0.0  0.08  1.0
  P  P1  1  0.0  0.0  0.71  1.0
  P  P2  1  0.0  0.55  0.36  1.0

data_CaSiP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   5.11
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiP2
_chemical_formula_sum   'Ca1 Si1 P2'
_cell_volume   73.12
_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  0.36  0.55  0.72  1.0
  Si  Si1  1  0.0  0.0  0.08  1.0
  P  P2  1  0.0  0.0  0.71  1.0
  P  P3  1  0.0  0.55  0.36  1.0

Ca Si P P
Ca Si P P 0 2 o + o 0 2 + + o 0 3 o o o 0 3 + o o 0 0 + o o 1 2 o o - 1 3 o - o 3 3 + o o 