data_Ca2InCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   146.42
_cell_angle_beta   130.63
_cell_angle_gamma   61.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InCu
_chemical_formula_sum   'Ca2 In1 Cu1'
_cell_volume   105.19
_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  0.77  1.0
  Ca  Ca1  1  0.83  0.0  0.14  1.0
  In  In3  1  0.0  0.64  0.23  1.0
  Cu  Cu2  1  0.0  0.0  0.66  1.0

data_Ca2InCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   5.28
_cell_length_c   6.33
_cell_angle_alpha   114.68
_cell_angle_beta   106.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InCu
_chemical_formula_sum   'Ca2 In1 Cu1'
_cell_volume   105.19
_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  0.23  0.23  0.23  1.0
  Ca  Ca1  1  0.69  0.86  0.69  1.0
  In  In2  1  0.77  0.41  0.41  1.0
  Cu  Cu3  1  0.34  0.34  0.34  1.0

Ca Ca In Cu
Ca Ca In Cu 0 3 o o o 1 2 + - o 1 3 + o o 2 3 o + o 