data_Sr2TaCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   10.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TaCr
_chemical_formula_sum   'Sr2 Ta1 Cr1'
_cell_volume   97.72
_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  Sr1  1  0.51  0.51  0.53  1.0
  Sr  Sr2  1  0.51  0.51  0.15  1.0
  Ta  Ta3  1  0.0  0.0  0.34  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_Sr2TaCr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   10.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2TaCr
_chemical_formula_sum   'Sr4 Ta2 Cr2'
_cell_volume   195.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.01  0.5  0.15  1.0
  Sr  Sr1  2  0.01  0.5  0.53  1.0
  Ta  Ta2  2  0.0  0.0  0.34  1.0
  Cr  Cr3  2  0.0  0.0  0.0  1.0

Sr Sr Ta Cr
Sr Sr Ta Cr 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 0 + o o 0 0 o + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 1 1 o + o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 