data_CaCo2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.76
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo2P
_chemical_formula_sum   'Ca1 Co2 P1'
_cell_volume   68.84
_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  0.39  0.88  0.6  1.0
  Co  Co1  1  0.42  0.0  0.94  1.0
  Co  Co2  1  0.29  0.88  0.99  1.0
  P  P3  1  0.22  0.0  0.04  1.0

data_CaCo2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.76
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo2P
_chemical_formula_sum   'Ca1 Co2 P1'
_cell_volume   68.84
_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  0.39  0.88  0.6  1.0
  Co  Co1  1  0.29  0.88  0.99  1.0
  Co  Co2  1  0.42  0.0  0.94  1.0
  P  P3  1  0.22  0.0  0.04  1.0

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