data_NaCa2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   6.94
_cell_angle_alpha   149.19
_cell_angle_beta   134.24
_cell_angle_gamma   56.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Cu
_chemical_formula_sum   'Na1 Ca2 Cu1'
_cell_volume   122.01
_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  0.52  1.0
  Ca  Ca0  1  0.84  0.0  0.05  1.0
  Ca  Ca1  1  0.0  0.0  0.73  1.0
  Cu  Cu2  1  0.84  0.0  0.08  1.0

data_NaCa2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   5.4
_cell_length_c   6.94
_cell_angle_alpha   112.88
_cell_angle_beta   105.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Cu
_chemical_formula_sum   'Na1 Ca2 Cu1'
_cell_volume   122.01
_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  0.48  0.48  0.48  1.0
  Ca  Ca1  1  0.27  0.27  0.27  1.0
  Ca  Ca2  1  0.8  0.95  0.8  1.0
  Cu  Cu3  1  0.77  0.92  0.77  1.0

Na Ca Ca Cu