data_Ca2ZrBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.39
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   91.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrBe
_chemical_formula_sum   'Ca2 Zr1 Be1'
_cell_volume   102.16
_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  Ca1  1  0.73  0.7  0.33  1.0
  Ca  Ca2  1  0.59  0.0  0.52  1.0
  Zr  Zr3  1  0.18  0.7  0.14  1.0
  Be  Be0  1  0.47  0.0  0.37  1.0

data_Ca2ZrBe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.39
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   91.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrBe
_chemical_formula_sum   'Ca2 Zr1 Be1'
_cell_volume   102.16
_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  0.59  0.0  0.52  1.0
  Ca  Ca1  1  0.73  0.7  0.33  1.0
  Zr  Zr2  1  0.18  0.7  0.14  1.0
  Be  Be3  1  0.47  0.0  0.37  1.0

Ca Ca Zr Be