data_TiCo2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   132.16
_cell_angle_beta   132.16
_cell_angle_gamma   69.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2P
_chemical_formula_sum   'Ti1 Co2 P1'
_cell_volume   46.32
_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
  Ti  Ti3  1  0.79  0.0  0.81  1.0
  Co  Co0  1  0.0  0.0  0.62  1.0
  Co  Co1  1  0.0  0.79  0.81  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_TiCo2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   4.41
_cell_angle_alpha   113.92
_cell_angle_beta   113.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2P
_chemical_formula_sum   'Ti1 Co2 P1'
_cell_volume   46.32
_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
  Ti  Ti0  1  0.19  0.0  0.98  1.0
  Co  Co1  1  0.38  0.0  0.38  1.0
  Co  Co2  1  0.98  0.79  0.98  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ti Co Co P
Ti Co Co P 0 3 + o + 0 1 + o o 1 2 o - o 1 3 o o + 2 3 o + + 