data_NaCa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.24
_cell_length_b   7.24
_cell_length_c   7.24
_cell_angle_alpha   146.27
_cell_angle_beta   129.13
_cell_angle_gamma   62.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa3
_chemical_formula_sum   'Na1 Ca3'
_cell_volume   161.98
_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  0.0  0.11  0.27  1.0
  Ca  Ca1  1  0.0  0.0  0.19  1.0
  Ca  Ca2  1  0.1  0.0  0.92  1.0

data_NaCa3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   6.22
_cell_length_c   7.24
_cell_angle_alpha   115.44
_cell_angle_beta   106.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa3
_chemical_formula_sum   'Na1 Ca3'
_cell_volume   161.98
_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  0.18  0.08  0.18  1.0
  Ca  Ca2  1  0.73  0.84  0.84  1.0
  Ca  Ca3  1  0.81  0.81  0.81  1.0

Na Ca Ca Ca