data_Sr2BeCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   121.63
_cell_angle_beta   120.21
_cell_angle_gamma   88.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2BeCr
_chemical_formula_sum   'Sr2 Be1 Cr1'
_cell_volume   115.13
_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
  Sr  Sr2  1  0.68  0.0  0.95  1.0
  Sr  Sr3  1  0.0  0.73  0.98  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.93  1.0

data_Sr2BeCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.35
_cell_length_b   5.47
_cell_length_c   5.49
_cell_angle_alpha   119.9
_cell_angle_beta   119.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2BeCr
_chemical_formula_sum   'Sr2 Be1 Cr1'
_cell_volume   115.13
_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
  Sr  Sr0  1  0.0  0.95  0.28  1.0
  Sr  Sr1  1  0.27  0.24  0.24  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.0  0.93  0.93  1.0

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