data_Zn2CrIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CrIn
_chemical_formula_sum   'Zn2 Cr1 In1'
_cell_volume   71.3
_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
  Zn  Zn2  1  0.51  0.51  0.17  1.0
  Zn  Zn3  1  0.51  0.51  0.67  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.0  0.0  0.92  1.0

data_Zn2CrIn
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   Zn2CrIn
_chemical_formula_sum   'Zn2 Cr1 In1'
_cell_volume   71.3
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Zn  Zn0  1  0.5  0.5  0.17  1.0
  Zn  Zn1  1  0.5  0.5  0.67  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  In  In3  1  0.0  0.0  0.92  1.0

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