data_[Zr1Mn2V1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Mn  1.5500  1.4000  0.6483
  V  1.6300  1.3500  0.7775
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3372]
_cell_length_b [5.3595]
_cell_length_c [5.6385]
_cell_angle_alpha [61.7237]
_cell_angle_beta [62.2634]
_cell_angle_gamma [60.3726]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrMn2VO6]
_chemical_formula_sum '[Zr1 Mn2 V1 O6]'
_cell_volume [117.7051]
_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  0.8210  0.8061  0.5646  1.0
  Mn  Mn1  1  0.0355  0.0226  0.9108  1.0
  Mn  Mn2  1  0.5343  0.5351  0.4038  1.0
  V  V3  1  0.3211  0.3181  0.0540  1.0
  O  O4  1  0.1067  0.4342  0.7765  1.0
  O  O5  1  0.1938  0.9612  0.2595  1.0
  O  O6  1  0.4395  0.6870  0.7663  1.0
  O  O7  1  0.5687  0.2084  0.2540  1.0
  O  O8  1  0.6844  0.1008  0.7714  1.0
  O  O9  1  0.9566  0.5882  0.2544  1.0
]