data_[Ca1Ho6Er1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ho  1.2300  1.7500  1.0410
  Er  1.2400  1.7500  1.0300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5991]
_cell_length_b [6.7324]
_cell_length_c [6.8976]
_cell_angle_alpha [117.2190]
_cell_angle_beta [104.2151]
_cell_angle_gamma [92.3492]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaHo6Er]
_chemical_formula_sum '[Ca1 Ho6 Er1]'
_cell_volume [259.9576]
_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  0.0000  0.0000  0.0000  1
  Ho  Ho1  2  0.2405  0.5755  0.4829  1
  Ho  Ho2  2  0.2543  0.5433  0.9956  1
  Ho  Ho3  2  0.2816  0.0959  0.5304  1
  Er  Er4  1  0.5000  0.0000  0.0000  1
]