data_CaTi2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   3.03
_cell_angle_alpha   104.92
_cell_angle_beta   104.92
_cell_angle_gamma   118.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2P
_chemical_formula_sum   'Ca1 Ti2 P1'
_cell_volume   74.58
_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  0.91  0.0  0.0  1.0
  Ti  Ti2  1  0.69  0.45  0.31  1.0
  Ti  Ti3  1  0.69  0.55  0.31  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_CaTi2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   5.02
_cell_length_c   5.7
_cell_angle_alpha   115.84
_cell_angle_beta   104.92
_cell_angle_gamma   91.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2P
_chemical_formula_sum   'Ca1 Ti2 P1'
_cell_volume   74.58
_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  0.91  1.0
  Ti  Ti1  1  0.76  0.45  0.14  1.0
  Ti  Ti2  1  0.86  0.55  0.24  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ca Ti Ti P