data_Ca2BeIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   37.69
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeIn
_chemical_formula_sum   'Ca2 Be1 In1'
_cell_volume   108.45
_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  Ca1  1  0.28  0.0  0.67  1.0
  Ca  Ca2  1  0.0  0.0  0.11  1.0
  Be  Be0  1  0.0  0.0  0.63  1.0
  In  In3  1  0.28  0.0  0.29  1.0

data_Ca2BeIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   4.55
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   108.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeIn
_chemical_formula_sum   'Ca2 Be1 In1'
_cell_volume   108.45
_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  0.33  0.28  0.33  1.0
  Ca  Ca1  1  0.89  0.0  0.89  1.0
  Be  Be2  1  0.37  0.0  0.37  1.0
  In  In3  1  0.71  0.28  0.71  1.0

Ca Ca Be In
Ca Ca Be In 0 2 o o o 1 3 o o o 