data_CaScBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   121.21
_cell_angle_beta   119.71
_cell_angle_gamma   89.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScBe2
_chemical_formula_sum   'Ca1 Sc1 Be2'
_cell_volume   73.55
_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
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.36  1.0
  Be  Be0  1  0.31  0.0  0.74  1.0
  Be  Be1  1  0.0  0.37  0.62  1.0

data_CaScBe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   60.29
_cell_angle_beta   60.6
_cell_angle_gamma   60.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScBe2
_chemical_formula_sum   'Ca1 Sc1 Be2'
_cell_volume   73.55
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.36  1.0
  Be  Be2  1  0.0  0.69  0.74  1.0
  Be  Be3  1  0.37  -0.0  0.25  1.0

Ca Sc Be Be
Ca Sc Be Be 0 1 o o o 1 3 o o o 1 2 o o o 