data_CaCuP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuP
_chemical_formula_sum   'Ca2 Cu2 P2'
_cell_volume   113.07
_cell_formula_units_Z   2
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  0.4  0.38  0.42  1.0
  Ca  Ca1  1  0.0  0.77  0.26  1.0
  Cu  Cu2  1  0.0  0.0  0.84  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0
  P  P4  1  0.4  0.38  0.26  1.0
  P  P5  1  0.0  0.77  0.42  1.0

data_CaCuP
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuP
_chemical_formula_sum   'Ca2 Cu2 P2'
_cell_volume   113.07
_cell_formula_units_Z   2
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  0.77  0.26  1.0
  Ca  Ca1  1  0.4  0.38  0.42  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.84  1.0
  P  P4  1  0.0  0.77  0.42  1.0
  P  P5  1  0.4  0.38  0.26  1.0

Ca Ca Cu Cu P P
Ca Ca Cu Cu P P 0 4 o o o 1 5 o o o 2 3 o o + 