data_NaSr2Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSr2Ca
_chemical_formula_sum   'Na1 Sr2 Ca1'
_cell_volume   187.7
_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  0.01  1.0
  Sr  Sr2  1  0.22  0.22  0.3  1.0
  Sr  Sr3  1  0.0  0.0  0.52  1.0
  Ca  Ca0  1  0.22  0.22  0.01  1.0

data_NaSr2Ca
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaSr2Ca
_chemical_formula_sum   'Na2 Sr4 Ca2'
_cell_volume   375.4
_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  0.01  1.0
  Sr  Sr1  2  0.0  0.0  0.52  1.0
  Sr  Sr2  2  0.22  0.0  0.3  1.0
  Ca  Ca3  2  0.22  0.0  0.01  1.0

Na Sr Sr Ca
Na Sr Sr Ca 0 3 o o o 0 1 o o o 1 2 o o o 1 3 o o o 