data_NaCa2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   9.74
_cell_angle_alpha   101.17
_cell_angle_beta   101.17
_cell_angle_gamma   58.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Cu
_chemical_formula_sum   'Na1 Ca2 Cu1'
_cell_volume   137.06
_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  0.0  1.0
  Ca  Ca0  1  0.9  0.0  0.09  1.0
  Ca  Ca1  1  0.13  0.0  0.41  1.0
  Cu  Cu2  1  0.52  0.0  0.75  1.0

data_NaCa2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   4.12
_cell_length_c   9.74
_cell_angle_alpha   101.17
_cell_angle_beta   90.0
_cell_angle_gamma   119.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Cu
_chemical_formula_sum   'Na1 Ca2 Cu1'
_cell_volume   137.06
_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  0.0  1.0
  Ca  Ca1  1  0.0  0.1  0.91  1.0
  Ca  Ca2  1  0.0  0.87  0.59  1.0
  Cu  Cu3  1  0.0  0.48  0.25  1.0

Na Ca Ca Cu