data_SrTiCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   3.77
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   101.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiCr2
_chemical_formula_sum   'Sr1 Ti1 Cr2'
_cell_volume   78.81
_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
  Sr  Sr2  1  0.72  0.89  0.33  1.0
  Ti  Ti3  1  0.57  0.0  0.01  1.0
  Cr  Cr0  1  0.91  0.89  0.19  1.0
  Cr  Cr1  1  1.0  0.0  0.02  1.0

data_SrTiCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   3.77
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   101.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiCr2
_chemical_formula_sum   'Sr1 Ti1 Cr2'
_cell_volume   78.81
_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
  Sr  Sr0  1  0.72  0.89  0.33  1.0
  Ti  Ti1  1  0.57  0.0  0.01  1.0
  Cr  Cr2  1  0.91  0.89  0.19  1.0
  Cr  Cr3  1  1.0  0.0  0.02  1.0

Sr Ti Cr Cr
Sr Ti Cr Cr 0 2 o o o 1 2 o - o 1 3 o o o 2 3 o + o 