data_CaSnSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   4.99
_cell_angle_alpha   108.72
_cell_angle_beta   108.72
_cell_angle_gamma   38.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnSb2
_chemical_formula_sum   'Ca1 Sn1 Sb2'
_cell_volume   115.26
_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  0.45  0.0  0.19  1.0
  Sn  Sn3  1  0.23  0.0  0.58  1.0
  Sb  Sb1  1  0.91  0.0  0.43  1.0
  Sb  Sb2  1  0.66  0.0  0.53  1.0

data_CaSnSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.99
_cell_length_c   6.25
_cell_angle_alpha   108.72
_cell_angle_beta   109.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnSb2
_chemical_formula_sum   'Ca1 Sn1 Sb2'
_cell_volume   115.26
_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  0.19  0.45  1.0
  Sn  Sn1  1  0.0  0.58  0.23  1.0
  Sb  Sb2  1  0.0  0.43  0.91  1.0
  Sb  Sb3  1  0.0  0.53  0.66  1.0

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