data_ZrBeCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   2.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeCr2
_chemical_formula_sum   'Zr1 Be1 Cr2'
_cell_volume   55.93
_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  0.6  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.3  0.14  0.26  1.0
  Cr  Cr2  1  0.3  0.86  0.26  1.0

data_ZrBeCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.52
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   117.34
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeCr2
_chemical_formula_sum   'Zr1 Be1 Cr2'
_cell_volume   55.93
_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  -0.0  0.6  0.0  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.26  0.3  0.14  1.0
  Cr  Cr3  1  0.26  0.3  0.86  1.0

Zr Be Cr Cr
Zr Be Cr Cr 0 3 o - o 1 2 o o o 2 3 o - o 