data_NaCaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45
_cell_length_b   7.45
_cell_length_c   7.45
_cell_angle_alpha   150.49
_cell_angle_beta   148.32
_cell_angle_gamma   43.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaSe2
_chemical_formula_sum   'Na1 Ca1 Se2'
_cell_volume   106.51
_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  0.96  1.0
  Ca  Ca0  1  0.0  0.03  0.55  1.0
  Se  Se2  1  0.0  0.03  0.47  1.0
  Se  Se3  1  0.0  0.0  0.74  1.0

data_NaCaSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   4.06
_cell_length_c   7.45
_cell_angle_alpha   105.84
_cell_angle_beta   104.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaSe2
_chemical_formula_sum   'Na1 Ca1 Se2'
_cell_volume   106.51
_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  0.96  0.96  1.0
  Ca  Ca1  1  0.97  0.52  0.52  1.0
  Se  Se2  1  0.0  0.74  0.74  1.0
  Se  Se3  1  0.97  0.44  0.44  1.0

Na Ca Se Se
Na Ca Se Se 0 3 o o o 1 2 o o o 1 3 o o o 