data_Na2CaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.12
_cell_length_b   11.12
_cell_length_c   11.12
_cell_angle_alpha   18.85
_cell_angle_beta   18.85
_cell_angle_gamma   18.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaP
_chemical_formula_sum   'Na2 Ca1 P1'
_cell_volume   125.52
_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  Na1  1  0.0  0.0  0.98  1.0
  Na  Na2  1  0.0  0.0  0.78  1.0
  Ca  Ca0  1  0.0  0.0  0.38  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Na2CaP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.31
_cell_length_b   3.64
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   100.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2CaP
_chemical_formula_sum   'Na4 Ca2 P2'
_cell_volume   251.03
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.02  1.0
  Na  Na1  2  0.0  0.0  0.22  1.0
  Ca  Ca2  2  0.0  0.0  0.62  1.0
  P  P3  2  0.0  0.0  0.0  1.0

Na Na Ca P