data_ZrMnBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   3.16
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   92.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnBe2
_chemical_formula_sum   'Zr1 Mn1 Be2'
_cell_volume   49.73
_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
  Zr  Zr3  1  0.87  0.0  0.86  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.17  0.58  0.67  1.0
  Be  Be1  1  0.33  0.58  0.06  1.0

data_ZrMnBe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   3.16
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   92.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnBe2
_chemical_formula_sum   'Zr1 Mn1 Be2'
_cell_volume   49.73
_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
  Zr  Zr0  1  0.87  0.0  0.86  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.17  0.58  0.67  1.0
  Be  Be3  1  0.33  0.58  0.06  1.0

Zr Mn Be Be
Zr Mn Be Be 0 1 + o + 0 2 + o o 0 2 + - o 0 2 o - o 1 2 o - - 1 3 o - o 2 3 o o + 