data_Ca2InSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   6.55
_cell_angle_alpha   139.07
_cell_angle_beta   139.07
_cell_angle_gamma   59.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InSb
_chemical_formula_sum   'Ca2 In1 Sb1'
_cell_volume   119.22
_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
  Ca  Ca1  1  0.29  0.0  0.84  1.0
  In  In2  1  0.0  0.0  0.69  1.0
  Sb  Sb3  1  0.0  0.29  0.84  1.0

data_Ca2InSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   6.55
_cell_angle_alpha   110.47
_cell_angle_beta   110.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InSb
_chemical_formula_sum   'Ca2 In1 Sb1'
_cell_volume   119.22
_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
  Ca  Ca1  1  0.84  0.56  0.56  1.0
  In  In2  1  0.69  0.69  0.69  1.0
  Sb  Sb3  1  0.56  0.84  0.56  1.0

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