data_BeCrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   133.04
_cell_angle_beta   133.04
_cell_angle_gamma   68.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrSi2
_chemical_formula_sum   'Be1 Cr1 Si2'
_cell_volume   45.43
_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  0.0  0.0  0.66  1.0
  Si  Si2  1  0.0  0.76  0.83  1.0
  Si  Si3  1  0.76  0.0  0.83  1.0

data_BeCrSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   124.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeCrSi2
_chemical_formula_sum   'Be2 Cr2 Si4'
_cell_volume   90.86
_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  0.34  0.0  0.34  1.0
  Si  Si2  4  0.05  0.12  0.94  1.0

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