data_[Er1Zr1Mn2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Zr  1.3300  1.5500  0.8600
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3820]
_cell_length_b [5.4464]
_cell_length_c [5.8023]
_cell_angle_alpha [62.0255]
_cell_angle_beta [63.7887]
_cell_angle_gamma [61.5528]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ErZrMn2O6]
_chemical_formula_sum '[Er1 Zr1 Mn2 O6]'
_cell_volume [126.7476]
_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
[
  Er  Er0  1  0.8074  0.8096  0.5841  1.0
  Zr  Zr1  1  0.3176  0.3223  0.0551  1.0
  Mn  Mn2  1  0.0188  0.0128  0.9569  1.0
  Mn  Mn3  1  0.5286  0.5316  0.4176  1.0
  O  O4  1  0.1165  0.3750  0.7667  1.0
  O  O5  1  0.2105  0.9322  0.2303  1.0
  O  O6  1  0.4019  0.7089  0.7451  1.0
  O  O7  1  0.5951  0.2183  0.2646  1.0
  O  O8  1  0.7316  0.1201  0.7713  1.0
  O  O9  1  0.9336  0.6307  0.2235  1.0
]