data_CaZrIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.5
_cell_length_b   7.5
_cell_length_c   7.5
_cell_angle_alpha   153.15
_cell_angle_beta   153.15
_cell_angle_gamma   38.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrIn
_chemical_formula_sum   'Ca1 Zr1 In1'
_cell_volume   86.06
_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  0.2  1.0
  Zr  Zr2  1  0.0  0.0  0.31  1.0
  In  In1  1  0.0  0.0  0.66  1.0

data_CaZrIn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   109.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaZrIn
_chemical_formula_sum   'Ca2 Zr2 In2'
_cell_volume   172.11
_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  2  0.2  0.0  0.2  1.0
  Zr  Zr1  2  0.31  0.0  0.31  1.0
  In  In2  2  0.16  0.5  0.66  1.0

Ca Zr In