data_CaCu2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   126.75
_cell_angle_beta   126.75
_cell_angle_gamma   78.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Sb
_chemical_formula_sum   'Ca1 Cu2 Sb1'
_cell_volume   78.78
_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  0.25  0.0  0.94  1.0
  Cu  Cu2  1  0.0  0.0  0.89  1.0
  Sb  Sb3  1  0.0  0.25  0.94  1.0

data_CaCu2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   5.02
_cell_angle_alpha   116.62
_cell_angle_beta   116.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Sb
_chemical_formula_sum   'Ca1 Cu2 Sb1'
_cell_volume   78.78
_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  0.89  0.89  0.89  1.0
  Cu  Cu2  1  0.94  0.69  0.69  1.0
  Sb  Sb3  1  0.69  0.94  0.69  1.0

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