data_NaCaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   142.94
_cell_angle_beta   131.82
_cell_angle_gamma   62.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaCu2
_chemical_formula_sum   'Na1 Ca1 Cu2'
_cell_volume   86.51
_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  0.79  1.0
  Ca  Ca0  1  0.0  0.37  0.67  1.0
  Cu  Cu1  1  0.0  0.0  0.44  1.0
  Cu  Cu2  1  0.84  0.0  0.03  1.0

data_NaCaCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.73
_cell_length_c   5.8
_cell_angle_alpha   114.09
_cell_angle_beta   108.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaCu2
_chemical_formula_sum   'Na1 Ca1 Cu2'
_cell_volume   86.51
_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  0.79  0.79  1.0
  Ca  Ca1  1  0.63  0.3  0.3  1.0
  Cu  Cu2  1  0.0  0.03  0.18  1.0
  Cu  Cu3  1  0.0  0.44  0.44  1.0

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