data_SrZrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   5.92
_cell_angle_alpha   104.82
_cell_angle_beta   104.82
_cell_angle_gamma   42.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrFe2
_chemical_formula_sum   'Sr1 Zr1 Fe2'
_cell_volume   89.91
_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
  Sr  Sr2  1  0.62  0.0  0.69  1.0
  Zr  Zr3  1  0.23  0.0  0.1  1.0
  Fe  Fe0  1  0.21  0.0  0.03  1.0
  Fe  Fe1  1  0.01  0.0  0.71  1.0

data_SrZrFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   4.83
_cell_length_c   5.92
_cell_angle_alpha   104.82
_cell_angle_beta   90.0
_cell_angle_gamma   111.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrFe2
_chemical_formula_sum   'Sr1 Zr1 Fe2'
_cell_volume   89.91
_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
  Sr  Sr0  1  0.0  0.38  0.31  1.0
  Zr  Zr1  1  0.0  0.77  0.9  1.0
  Fe  Fe2  1  0.0  0.79  0.97  1.0
  Fe  Fe3  1  0.0  0.99  0.29  1.0

Sr Zr Fe Fe
Sr Zr Fe Fe 0 3 + o o 1 2 o o o 2 3 o o - 