data_Ca2YSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   6.62
_cell_angle_alpha   138.95
_cell_angle_beta   138.95
_cell_angle_gamma   59.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YSb
_chemical_formula_sum   'Ca2 Y1 Sb1'
_cell_volume   124.08
_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  0.32  0.0  0.88  1.0
  Ca  Ca1  1  0.0  0.32  0.88  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.0  0.75  1.0

data_Ca2YSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   119.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2YSb
_chemical_formula_sum   'Ca4 Y2 Sb2'
_cell_volume   248.15
_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+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.16  0.16  0.45  1.0
  Y  Y1  2  0.0  0.0  0.0  1.0
  Sb  Sb2  2  0.0  0.0  0.25  1.0

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