data_CaSb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   7.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSb2Se
_chemical_formula_sum   'Ca1 Sb2 Se1'
_cell_volume   122.53
_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  0.42  1.0
  Sb  Sb1  1  0.0  0.0  0.37  1.0
  Sb  Sb2  1  0.18  0.26  0.78  1.0
  Se  Se3  1  0.0  0.51  0.07  1.0

data_CaSb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   7.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSb2Se
_chemical_formula_sum   'Ca1 Sb2 Se1'
_cell_volume   122.53
_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  0.42  1.0
  Sb  Sb1  1  0.0  0.0  0.37  1.0
  Sb  Sb2  1  0.18  0.26  0.78  1.0
  Se  Se3  1  -0.0  0.51  0.07  1.0

Ca Sb Sb Se
Ca Sb Sb Se 0 1 o o o 0 2 o o o 0 3 o - o 0 3 o o o 1 2 o o o 1 3 o - o 1 3 o o o 2 3 o o + 