data_CaCuSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   137.42
_cell_angle_beta   128.63
_cell_angle_gamma   68.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuSb2
_chemical_formula_sum   'Ca1 Cu1 Sb2'
_cell_volume   97.84
_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
  Cu  Cu1  1  0.0  0.0  0.73  1.0
  Sb  Sb2  1  0.08  0.0  0.52  1.0
  Sb  Sb3  1  0.0  0.48  0.21  1.0

data_CaCuSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.97
_cell_length_c   5.73
_cell_angle_alpha   115.68
_cell_angle_beta   111.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuSb2
_chemical_formula_sum   'Ca1 Cu1 Sb2'
_cell_volume   97.84
_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
  Cu  Cu1  1  0.27  0.27  0.27  1.0
  Sb  Sb2  1  0.56  0.48  0.56  1.0
  Sb  Sb3  1  0.79  0.28  0.28  1.0

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