data_BeCrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   134.62
_cell_angle_beta   134.62
_cell_angle_gamma   66.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrSi2
_chemical_formula_sum   'Be1 Cr1 Si2'
_cell_volume   45.5
_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  0.74  0.0  0.89  1.0
  Si  Si2  1  0.0  0.0  0.77  1.0
  Si  Si3  1  0.0  0.74  0.89  1.0

data_BeCrSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   4.5
_cell_angle_alpha   112.69
_cell_angle_beta   112.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrSi2
_chemical_formula_sum   'Be1 Cr1 Si2'
_cell_volume   45.5
_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  0.11  0.0  0.85  1.0
  Si  Si2  1  0.23  0.0  0.23  1.0
  Si  Si3  1  0.85  0.74  0.85  1.0

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