data_CaSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.32
_cell_length_c   25.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSn
_chemical_formula_sum   'Ca2 Sn2'
_cell_volume   518.14
_cell_formula_units_Z   2
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  0.95  0.75  0.44  1.0
  Ca  Ca1  1  0.95  0.25  0.56  1.0
  Sn  Sn2  1  0.45  0.75  0.54  1.0
  Sn  Sn3  1  0.45  0.25  0.46  1.0

Ca Ca Sn Sn 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 + o o 0 1 o o o 0 1 o + o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 + o o 2 3 o o o 2 3 o + o 
data_CaSn
_symmetry_space_group_name_H-M   Pmma
_cell_length_a   4.32
_cell_length_b   4.68
_cell_length_c   25.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   51
_chemical_formula_structural   CaSn
_chemical_formula_sum   'Ca2 Sn2'
_cell_volume   518.14
_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, z'
  4  'x+1/2, y, -z'
  5  'x+1/2, -y, -z'
  6  '-x+1/2, y, z'
  7  '-x, y, -z'
  8  '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  2  0.25  0.0  0.56  1.0
  Sn  Sn1  2  0.25  0.5  0.46  1.0
