data_BeInSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   141.07
_cell_angle_beta   141.07
_cell_angle_gamma   56.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeInSi2
_chemical_formula_sum   'Be1 In1 Si2'
_cell_volume   66.06
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.0  0.0  0.87  1.0
  Si  Si2  1  0.0  0.84  0.44  1.0
  Si  Si3  1  0.84  0.0  0.44  1.0

data_BeInSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   118.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeInSi2
_chemical_formula_sum   'Be2 In2 Si4'
_cell_volume   132.12
_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
  Be  Be0  2  0.0  0.0  0.0  1.0
  In  In1  2  0.0  0.0  0.13  1.0
  Si  Si2  4  0.42  0.58  0.4  1.0

Be In Si Si
Be In Si Si 0 1 o o - 2 3 - + o 