data_TaCrIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   3.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCrIn2
_chemical_formula_sum   'Ta1 Cr1 In2'
_cell_volume   77.21
_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
  Ta  Ta3  1  0.94  0.0  0.0  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.47  0.19  0.5  1.0
  In  In2  1  0.47  0.81  0.5  1.0

data_TaCrIn2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.27
_cell_length_b   3.01
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   112.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaCrIn2
_chemical_formula_sum   'Ta1 Cr1 In2'
_cell_volume   77.21
_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
  Ta  Ta0  1  0.94  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  In  In2  1  0.47  0.5  0.81  1.0
  In  In3  1  0.47  0.5  0.19  1.0

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