data_Ca2InCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   5.28
_cell_angle_alpha   112.59
_cell_angle_beta   112.59
_cell_angle_gamma   34.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InCu
_chemical_formula_sum   'Ca2 In1 Cu1'
_cell_volume   102.27
_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  0.46  0.0  0.73  1.0
  Ca  Ca1  1  0.57  0.0  0.46  1.0
  In  In3  1  0.88  0.0  0.53  1.0
  Cu  Cu2  1  0.09  0.0  0.37  1.0

data_Ca2InCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   5.28
_cell_length_c   6.13
_cell_angle_alpha   112.59
_cell_angle_beta   107.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InCu
_chemical_formula_sum   'Ca2 In1 Cu1'
_cell_volume   102.27
_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  0.46  0.57  1.0
  Ca  Ca1  1  0.0  0.73  0.46  1.0
  In  In2  1  0.0  0.53  0.88  1.0
  Cu  Cu3  1  0.0  0.37  0.09  1.0

Ca Ca In Cu