data_NaCaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.59
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaCu2
_chemical_formula_sum   'Na1 Ca1 Cu2'
_cell_volume   88.02
_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
  Na  Na3  1  0.0  0.0  0.41  1.0
  Ca  Ca0  1  0.59  0.8  0.39  1.0
  Cu  Cu1  1  0.0  0.0  0.25  1.0
  Cu  Cu2  1  0.59  0.8  0.16  1.0

data_NaCaCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.59
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaCu2
_chemical_formula_sum   'Na1 Ca1 Cu2'
_cell_volume   88.02
_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
  Na  Na0  1  0.0  0.0  0.41  1.0
  Ca  Ca1  1  0.59  0.8  0.39  1.0
  Cu  Cu2  1  0.0  0.0  0.25  1.0
  Cu  Cu3  1  0.59  0.8  0.16  1.0

Na Ca Cu Cu
Na Ca Cu Cu 0 2 o o o 0 1 - - o 1 2 + + o 1 3 o o o 2 3 - - o 