data_SrCaBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.26
_cell_angle_alpha   117.09
_cell_angle_beta   117.09
_cell_angle_gamma   40.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaBe2
_chemical_formula_sum   'Sr1 Ca1 Be2'
_cell_volume   93.7
_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  Sr3  1  0.01  0.0  0.0  1.0
  Ca  Ca2  1  0.23  0.0  0.47  1.0
  Be  Be0  1  0.36  0.0  0.2  1.0
  Be  Be1  1  0.35  0.0  0.81  1.0

data_SrCaBe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   5.26
_cell_length_c   5.61
_cell_angle_alpha   117.09
_cell_angle_beta   110.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaBe2
_chemical_formula_sum   'Sr1 Ca1 Be2'
_cell_volume   93.7
_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  0.0  0.01  1.0
  Ca  Ca1  1  0.0  0.47  0.23  1.0
  Be  Be2  1  0.0  0.2  0.36  1.0
  Be  Be3  1  0.0  0.81  0.35  1.0

Sr Ca Be Be
Sr Ca Be Be 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o - 