data_TiReAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.23
_cell_length_c   2.93
_cell_angle_alpha   81.72
_cell_angle_beta   71.77
_cell_angle_gamma   26.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiReAs
_chemical_formula_sum   'Ti1 Re1 As1'
_cell_volume   47.49
_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
  Ti  Ti2  1  0.62  0.44  0.02  1.0
  Re  Re1  1  0.62  0.44  0.01  1.0
  As  As0  1  0.62  0.44  0.03  1.0

data_TiReAs
_symmetry_space_group_name_H-M   Fmmm
_cell_length_a   3.24
_cell_length_b   4.87
_cell_length_c   12.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   69
_chemical_formula_structural   TiReAs
_chemical_formula_sum   'Ti4 Re4 As4'
_cell_volume   189.97
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, -y, z'
  4  'x, y, -z'
  5  'x, -y, -z'
  6  '-x, y, z'
  7  '-x, y, -z'
  8  'x, -y, z'
  9  'x+1/2, y, z+1/2'
  10  '-x+1/2, -y, -z+1/2'
  11  '-x+1/2, -y, z+1/2'
  12  'x+1/2, y, -z+1/2'
  13  'x+1/2, -y, -z+1/2'
  14  '-x+1/2, y, z+1/2'
  15  '-x+1/2, y, -z+1/2'
  16  'x+1/2, -y, z+1/2'
  17  'x+1/2, y+1/2, z'
  18  '-x+1/2, -y+1/2, -z'
  19  '-x+1/2, -y+1/2, z'
  20  'x+1/2, y+1/2, -z'
  21  'x+1/2, -y+1/2, -z'
  22  '-x+1/2, y+1/2, z'
  23  '-x+1/2, y+1/2, -z'
  24  'x+1/2, -y+1/2, z'
  25  'x, y+1/2, z+1/2'
  26  '-x, -y+1/2, -z+1/2'
  27  '-x, -y+1/2, z+1/2'
  28  'x, y+1/2, -z+1/2'
  29  'x, -y+1/2, -z+1/2'
  30  '-x, y+1/2, z+1/2'
  31  '-x, y+1/2, -z+1/2'
  32  'x, -y+1/2, z+1/2'
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
  Ti  Ti0  4  0.0  0.0  0.0  1.0
  Re  Re1  4  0.0  0.0  0.0  1.0
  As  As2  4  0.0  0.0  0.0  1.0

Ti Re As
Ti Re As 0 2 o o o 0 1 o o o 