data_CaCrSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   3.27
_cell_angle_alpha   91.59
_cell_angle_beta   91.59
_cell_angle_gamma   107.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrSn2
_chemical_formula_sum   'Ca1 Cr1 Sn2'
_cell_volume   88.41
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.15  0.0  0.0  1.0
  Sn  Sn2  1  0.5  0.15  0.63  1.0
  Sn  Sn3  1  0.5  0.85  0.63  1.0

data_CaCrSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   107.42
_cell_angle_beta   91.59
_cell_angle_gamma   91.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrSn2
_chemical_formula_sum   'Ca1 Cr1 Sn2'
_cell_volume   88.41
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.15  0.0  1.0
  Sn  Sn2  1  0.63  0.5  0.15  1.0
  Sn  Sn3  1  0.63  0.5  0.85  1.0

Ca Cr Sn Sn
Ca Cr Sn Sn 0 1 o o o 2 3 o - o 