data_BeCr2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.47
_cell_length_b   3.78
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   103.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCr2Si
_chemical_formula_sum   'Be1 Cr2 Si1'
_cell_volume   43.76
_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
  Cr  Cr1  1  0.56  0.89  0.13  1.0
  Cr  Cr2  1  0.77  0.89  0.57  1.0
  Si  Si3  1  0.66  0.0  0.35  1.0

data_BeCr2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   9.4
_cell_length_b   2.47
_cell_length_c   3.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeCr2Si
_chemical_formula_sum   'Be2 Cr4 Si2'
_cell_volume   87.54
_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
  Cr  Cr1  2  0.07  0.5  0.89  1.0
  Cr  Cr2  2  0.28  0.5  0.89  1.0
  Si  Si3  2  0.17  0.5  0.0  1.0

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