data_CaBe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   3.85
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2As
_chemical_formula_sum   'Ca1 Be2 As1'
_cell_volume   71.19
_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  Ca3  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.05  0.92  0.05  1.0
  Be  Be2  1  0.01  0.92  0.43  1.0
  As  As0  1  0.03  0.0  0.24  1.0

data_CaBe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   4.12
_cell_length_c   4.49
_cell_angle_alpha   90.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2As
_chemical_formula_sum   'Ca1 Be2 As1'
_cell_volume   71.19
_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
  Be  Be1  1  0.08  0.95  0.95  1.0
  Be  Be2  1  0.08  0.99  0.57  1.0
  As  As3  1  0.0  0.97  0.76  1.0

Ca Be Be As