data_NaCr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   4.72
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   95.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCr2Se
_chemical_formula_sum   'Na1 Cr2 Se1'
_cell_volume   75.35
_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  Na2  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.14  0.36  0.66  1.0
  Cr  Cr1  1  0.8  0.36  0.0  1.0
  Se  Se3  1  0.47  0.0  0.33  1.0

data_NaCr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.69
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCr2Se
_chemical_formula_sum   'Na1 Cr2 Se1'
_cell_volume   75.35
_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
  Cr  Cr1  1  0.2  1.0  0.64  1.0
  Cr  Cr2  1  0.86  0.34  0.64  1.0
  Se  Se3  1  0.53  0.67  0.0  1.0

Na Cr Cr Se
Na Cr Cr Se 0 2 - o o 0 3 o o o 0 3 - o o 0 1 o o - 1 2 - o + 1 3 o o o 2 3 o o o 