data_CaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   7.62
_cell_angle_alpha   101.03
_cell_angle_beta   101.03
_cell_angle_gamma   40.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP
_chemical_formula_sum   'Ca3 P3'
_cell_volume   146.5
_cell_formula_units_Z   3
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  0.72  0.0  0.14  1.0
  Ca  Ca1  1  0.22  0.0  0.58  1.0
  Ca  Ca2  1  1.0  0.0  0.12  1.0
  P  P3  1  0.12  0.0  0.61  1.0
  P  P4  1  0.73  0.0  0.87  1.0
  P  P5  1  0.7  0.0  0.3  1.0

data_CaP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   5.52
_cell_length_c   7.62
_cell_angle_alpha   101.03
_cell_angle_beta   90.0
_cell_angle_gamma   110.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP
_chemical_formula_sum   'Ca3 P3'
_cell_volume   146.5
_cell_formula_units_Z   3
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  0.88  1.0
  Ca  Ca1  1  0.0  0.28  0.86  1.0
  Ca  Ca2  1  0.0  0.78  0.42  1.0
  P  P3  1  0.0  0.27  0.13  1.0
  P  P4  1  0.0  0.3  0.7  1.0
  P  P5  1  0.0  0.88  0.39  1.0

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