data_CaZr2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   5.28
_cell_angle_alpha   112.86
_cell_angle_beta   112.86
_cell_angle_gamma   30.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2In
_chemical_formula_sum   'Ca1 Zr2 In1'
_cell_volume   102.35
_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
  Zr  Zr2  1  0.08  0.0  0.32  1.0
  Zr  Zr3  1  0.26  0.0  0.51  1.0
  In  In1  1  0.17  0.0  0.42  1.0

data_CaZr2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   5.28
_cell_length_c   6.46
_cell_angle_alpha   112.86
_cell_angle_beta   105.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2In
_chemical_formula_sum   'Ca1 Zr2 In1'
_cell_volume   102.35
_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
  Zr  Zr1  1  0.0  0.32  0.08  1.0
  Zr  Zr2  1  0.0  0.51  0.26  1.0
  In  In3  1  0.0  0.42  0.17  1.0

Ca Zr Zr In
Ca Zr Zr In 0 1 o o o 1 3 o o o 2 3 o o o 