data_[Ca1Er2V1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  V  1.6300  1.3500  0.7775
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5492]
_cell_length_b [5.5993]
_cell_length_c [5.8467]
_cell_angle_alpha [90.9594]
_cell_angle_beta [117.5974]
_cell_angle_gamma [119.6818]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaEr2VO6]
_chemical_formula_sum '[Ca1 Er2 V1 O6]'
_cell_volume [132.5346]
_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
[
  Ca  Ca0  1  0.3884  0.1972  0.5887  1.0
  Er  Er1  1  0.9404  0.4703  0.4175  1.0
  Er  Er2  1  0.9576  0.9850  0.9350  1.0
  V  V3  1  0.3584  0.6792  0.0430  1.0
  O  O4  1  0.1766  0.8637  0.7693  1.0
  O  O5  1  0.2077  0.7764  0.2355  1.0
  O  O6  1  0.4572  0.5979  0.7770  1.0
  O  O7  1  0.4593  0.4171  0.2406  1.0
  O  O8  1  0.8273  0.0411  0.2439  1.0
  O  O9  1  0.9040  0.3105  0.7647  1.0
]