data_NaCr2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.01
_cell_length_c   7.78
_cell_angle_alpha   90.0
_cell_angle_beta   93.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCr2In
_chemical_formula_sum   'Na1 Cr2 In1'
_cell_volume   70.81
_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  0.33  0.0  0.76  1.0
  Cr  Cr0  1  0.58  0.51  0.21  1.0
  Cr  Cr1  1  0.3  0.0  0.21  1.0
  In  In2  1  0.77  0.51  0.23  1.0

data_NaCr2In
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.03
_cell_length_b   3.01
_cell_length_c   7.78
_cell_angle_alpha   90.0
_cell_angle_beta   93.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NaCr2In
_chemical_formula_sum   'Na1 Cr2 In1'
_cell_volume   70.81
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.33  0.0  0.76  1.0
  Cr  Cr1  1  0.3  0.0  0.21  1.0
  Cr  Cr2  1  0.58  0.5  0.21  1.0
  In  In3  1  0.77  0.5  0.23  1.0

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