data_BeZn2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.55
_cell_length_b   3.99
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   102.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeZn2Cr
_chemical_formula_sum   'Be1 Zn2 Cr1'
_cell_volume   49.11
_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
  Zn  Zn2  1  0.57  1.0  0.66  1.0
  Zn  Zn3  1  0.9  1.0  0.16  1.0
  Cr  Cr1  1  0.73  0.0  0.41  1.0

data_BeZn2Cr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.55
_cell_length_b   3.99
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   102.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BeZn2Cr
_chemical_formula_sum   'Be1 Zn2 Cr1'
_cell_volume   49.11
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Zn  Zn1  1  0.57  0.0  0.66  1.0
  Zn  Zn2  1  0.9  0.0  0.16  1.0
  Cr  Cr3  1  0.73  0.0  0.41  1.0

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